Nitrogen Dioxide
This shows different orbitals and charge differences for the
molecule nitrogen dioxide. There are also different vibrations for this
molecule toward the bottom. The best Dipole Moment we have for this
molecule is at 0.630883 Debye while the theoretical was 0.316 Debye.
NO2 Geometries
Below is a table of different calculations and their dipole moments. We
noticed with each calculation, the dipole moment increased. The only
exception was with PM3, which had a very large dipole moment.
Basis Set Calculation
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Dipole Moment (Debye)
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DZV
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0.630883
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6-31G
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0.597917
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6-21G
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0.580069
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AM1
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0.505188
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PM3
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1.178848
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HOMO
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Highest Occupied Molecular Orbital (HOMO). HOMO
was calculated using valence electrons from both atoms and divided by 2
in order to represent that there are two electrons on each sub-shell.
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LUMO
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Lowest Unoccupied Molecular Orbital (LUMO). After the HOMO state, LUMO
represents when one electron has entered into the next excited state.
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Molecular Electrostatic Potential
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Electrostatic potential is the potential for electrons to be in certain
places around the molecule. The red represents a very likely place for
the electrons, while going down the color spectrum to blue is where the
electrons are not likely to be around.
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Partial Charges
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Partial atomic charges relates to the Molecular Electrostatic Potential
in that there is an uneven charge distribution. Partial atomic charges
gives the specific non-integer values that shows the polarity.
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Vibration 1
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The first vibrational change in the molecule. Measured at -1720.00 wavenumber (cm-1).
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Vibration 2
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The second vibrational change for this molecule. Measured at 608.38 wavenumber (cm-1).
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The third vibrational change for this molecule. Measured at 160.73 wavenumber (cm-1).
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Vibration 3
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Vibration 4
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The fourth vibrational change for this molecule. Measured at 398.36 wavenumber (cm-1).
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Vibration 5
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The fifth vibrational change for this molecule. Measured at 709.29 wavenumber (cm-1).
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Vibration 6
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The sixth vibrational change for this molecule. Measured at 1477.18 wavenumber (cm-1).
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Vibration 7
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The seventh vibrational change for this molecule. Measured at 2424.13 wavenumber (cm-1).
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Based on template by A. Herráez as modified by J. Gutow
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