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Jmol0 will appear here.
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CLICK IMAGE TO ACTIVATE 3D
NO2 Model from AM1 calculations.
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NO2 Model using AM1 calculations. Click on the image to view the calculated bond lengths and angles.
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Jmol1 will appear here.
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CLICK IMAGE TO ACTIVATE 3D
NO2 Model from PM3 Calculations
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NO2 Model using PM3 calculations. Click on the image to view the calculated bond lengths and angles.
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Jmol2 will appear here.
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CLICK IMAGE TO ACTIVATE 3D
NO2 Model from 6-21G Calculations |
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NO2 Model using 6-21G calculations. Click on the image to view the calculated bond lengths and angles.
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Jmol3 will appear here.
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CLICK IMAGE TO ACTIVATE 3D
NO2 Model from 6-31G Calculations |
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NO2 Model using 6-31G calculations. Click on the image to view the calculated bond lengths and angles.
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Jmol4 will appear here.
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CLICK IMAGE TO ACTIVATE 3D
NO2 Model from DZV Calculations |
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NO2 Model using DZV calculations. Click on the image to view the calculated bond lengths and angles.
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Jmol5 will appear here.
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CLICK IMAGE TO ACTIVATE 3D
NO2 Model from DZV showing HOMO
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NO2 Model using DZV calculations. Click on the image to view the Highest Occupied Molecular Orbital.
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Jmol6 will appear here.
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CLICK IMAGE TO ACTIVATE 3D
NO2 Model from DZV showing LUMO
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NO2 Model using DZV calculations. Click on the image to view the Lowest Unoccupied Molecular Orbital.
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Jmol7 will appear here.
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CLICK IMAGE TO ACTIVATE 3D
NO2 Model from DZV showing the distribution of partial charges.
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NO2 Model using DZV calculations. Click on the image to view the distribution of partial charges.
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Jmol8 will appear here.
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CLICK IMAGE TO ACTIVATE 3D
NO2 Model from DZV showing the electrostatic potential.
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NO2 Model using DZV calculations. Click on the image to view the electrostatic potential across the molecule.
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Jmol9 will appear here.
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CLICK IMAGE TO ACTIVATE 3D
NO2 Model from DZV showing the bend vibration
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NO2 Model using DZV calculations. Click on the image to view the molecular motion of the bend vibration. This motion occurs at 789 cm-1
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Jmol10 will appear here.
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CLICK IMAGE TO ACTIVATE 3D
NO2 Model from DZV showing the symmetric vibration |
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NO2 Model using DZV calculations. Click on the image to view
the molecular motion of the symmetric vibration. This motion occurs at
1434 cm-1 and corresponds to the peak in IR spectra for N-O stretching.
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Jmol11 will appear here.
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CLICK IMAGE TO ACTIVATE 3D
NO2 Model from DZV showing the asymmetric vibration |
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NO2 Model using DZV calculations. Click on the image to view the molecular motion of the asymmetric vibration. This motion occurs at 1606 cm-1 and corresponds to the peak in IR spectra for N-O stretching.
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Based on template by A. Herráez as modified by J. Gutow
Using directory /Users/student/Documents/ZACGCK/NO2/NO2
adding JmolPopIn.js
...jmolApplet0
...adding NO2_AM1.png
copying and unzipping jsmol.zip directory into /Users/student/Documents/ZACGCK/NO2/NO2
...copying
file:/Users/student/Desktop/gagezac/no2/NO2AM1.log
to
/Users/student/Documents/ZACGCK/NO2/NO2/NO2AM1.log
...adding NO2_AM1.spt
...jmolApplet1
...adding NO2_PM3.png
copying and unzipping jsmol.zip directory into /Users/student/Documents/ZACGCK/NO2/NO2
...copying
file:/Users/student/Desktop/gagezac/no2/NO2PM3.log
to
/Users/student/Documents/ZACGCK/NO2/NO2/NO2PM3.log
...adding NO2_PM3.spt
...jmolApplet2
...adding NO2_6-21G.png
copying and unzipping jsmol.zip directory into /Users/student/Documents/ZACGCK/NO2/NO2
...copying
file:/Users/student/Desktop/gagezac/no2/no2621-g.log
to
...compressing large data file to
/Users/student/Documents/ZACGCK/NO2/NO2/no2621-g.log.gz
/Users/student/Documents/ZACGCK/NO2/NO2/no2621-g.log.gz
...adding NO2_6-21G.spt
...jmolApplet3
...adding NO2_6-31G.png
copying and unzipping jsmol.zip directory into /Users/student/Documents/ZACGCK/NO2/NO2
...copying
file:/Users/student/Desktop/gagezac/no2/no2631-g.log
to
...compressing large data file to
/Users/student/Documents/ZACGCK/NO2/NO2/no2631-g.log.gz
/Users/student/Documents/ZACGCK/NO2/NO2/no2631-g.log.gz
...adding NO2_6-31G.spt
...jmolApplet4
...adding NO2_DZV.png
copying and unzipping jsmol.zip directory into /Users/student/Documents/ZACGCK/NO2/NO2
...copying
file:/Users/student/Desktop/gagezac/no2/no2dzv.log
to
...compressing large data file to
/Users/student/Documents/ZACGCK/NO2/NO2/no2dzv.log.gz
/Users/student/Documents/ZACGCK/NO2/NO2/no2dzv.log.gz
...adding NO2_DZV.spt
...jmolApplet5
...adding NO2_HOMO.png
copying and unzipping jsmol.zip directory into /Users/student/Documents/ZACGCK/NO2/NO2
...copying
file:/Users/student/Desktop/gagezac/no2/no2dzv50iterations.log
to
...compressing large data file to
/Users/student/Documents/ZACGCK/NO2/NO2/no2dzv50iterations.log.gz
/Users/student/Documents/ZACGCK/NO2/NO2/no2dzv50iterations.log.gz
...adding NO2_HOMO.spt
...jmolApplet6
...adding NO2_LUMO.png
copying and unzipping jsmol.zip directory into /Users/student/Documents/ZACGCK/NO2/NO2
...adding NO2_LUMO.spt
...jmolApplet7
...adding NO2_Partial_charge.png
copying and unzipping jsmol.zip directory into /Users/student/Documents/ZACGCK/NO2/NO2
...adding NO2_Partial_charge.spt
...jmolApplet8
...adding NO2_electrostatic.png
copying and unzipping jsmol.zip directory into /Users/student/Documents/ZACGCK/NO2/NO2
...adding NO2_electrostatic.spt
...jmolApplet9
...adding NO2_bend.png
copying and unzipping jsmol.zip directory into /Users/student/Documents/ZACGCK/NO2/NO2
...copying
file:/Users/student/Desktop/gagezac/no2/ROHFVIB.log
to
...compressing large data file to
/Users/student/Documents/ZACGCK/NO2/NO2/ROHFVIB.log.gz
/Users/student/Documents/ZACGCK/NO2/NO2/ROHFVIB.log.gz
...adding NO2_bend.spt
...jmolApplet10
...adding NO2_symmetric.png
copying and unzipping jsmol.zip directory into /Users/student/Documents/ZACGCK/NO2/NO2
...adding NO2_symmetric.spt
...jmolApplet11
...adding NO2_ayesymmetric.png
copying and unzipping jsmol.zip directory into /Users/student/Documents/ZACGCK/NO2/NO2
...adding NO2_ayesymmetric.spt