1,4(p)-Dichlorobenzene Quantum Calculations
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CLICK IMAGE TO ACTIVATE 3D (6-21G) DCB Geometry
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The figure to the right shows the (6-21G) Geometry for p-Dichlorobenzene.
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CLICK IMAGE TO ACTIVATE 3D (6-31G) DCB Geometry
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The figure to the left shows the (6-31G) DCB Geometry for p-Dichlorobenzene.
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CLICK IMAGE TO ACTIVATE 3D Insert a caption for (DZV) DCB Geometry here.
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The figure to the right shows the (DZV) DCB Geometry for p-Dichlorobenzene.
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CLICK IMAGE TO ACTIVATE 3D (DZV) DCB HOMO |
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The figure to the left shows the (DZV) HOMO orbitals for p-Dichlorobenzene.
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CLICK IMAGE TO ACTIVATE 3D (DZV) DCB LUMO
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The figure to the right shows the (DZV) LUMO orbitals for p-Dichlorobenzene.
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CLICK IMAGE TO ACTIVATE 3D (DZV) DCB MEP |
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The figure to the left shows the Molecular electrostatic potential at
the (DZV) basis set for p-Dichlorobenzene. The majority of the electron
density is held within the aromatic ring of the
benzene.
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CLICK IMAGE TO ACTIVATE 3D (DZV) DCB PAC |
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The figure to the right shows the partial atomic charges at the (DZV) basis set for p-Dichlorobenzene.
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CLICK IMAGE TO ACTIVATE 3D (DZV) DCB Dipole |
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The figure to the left shows the dipole moments at the (DZV) basis set for p-Dichlorobenzene.
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CLICK IMAGE TO ACTIVATE 3D (Vib) DCB 467.94 cm^-1 (twist)
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The major peaks shown on the plot are described with the following
vibrations. Smaller peaks within the finger print region are due to the
individual vibration of each atom within the
molecule- the number of vibrational degrees of freedom is equal to (3n-6= 3*12-6) 30.
(Vib) 467.94 cm^-1 (twist).
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CLICK IMAGE TO ACTIVATE 3D (Vib) DCB 549.83 cm^-1 (upNdown)
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(Vib) 549.83 cm^-1 (upNdown).
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Jmol10 will appear here.
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CLICK IMAGE TO ACTIVATE 3D (Vib) DCB 792.98 cm^-1 (tilt)
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(Vib) 792.98 cm^-1 (tilt).
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Jmol11 will appear here.
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CLICK IMAGE TO ACTIVATE 3D (Vib) DCB 961.44 cm^-1 (balance)
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(Vib) DCB 961.44 cm^-1 (balance).
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Jmol12 will appear here.
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CLICK IMAGE TO ACTIVATE 3D (Vib) DCB 1104.26 cm^-1 (gyrate)
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(Vib) 1104.26 cm^-1 (gyrate).
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Jmol13 will appear here.
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CLICK IMAGE TO ACTIVATE 3D (Vib) DCB 1535.85 cm^-1 (contract)
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(Vib) 1535.85 cm^-1 (contract).
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UV-Vis data for the promotion of an electron from the ground state,
Level of theory |
Excited State |
Evergy (eV) |
Oscillator Strength |
Literature value |
6-21G |
5 |
8.47 |
1.551648 |
4.681799336 |
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6 |
8.67 |
0.957871 |
5.519 |
6-31G |
5 |
8.35 |
1.599756 |
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6 |
8.55 |
0.993798 |
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DZV |
5 |
8.26 |
1.617477 |
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6 |
8.38 |
1.051128 |
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Literature Values: Hellmann, M; Bilbo, A. J.
The calculated energies for the promotion of an electron from the ground
state differ from the literature value because calculations do not
transverse well to the actual experiments. As with many equations,
they do not account for everything happening inside the molecule and
will not have the exact energes seen in experiments.
Based on template by A. Herráez as modified by J. Gutow
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