1,4(p)-Dichlorobenzene Quantum Calculations
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(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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(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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The figure to the right shows the (DZV) DCB Geometry for p-Dichlorobenzene.
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(DZV) DCB HOMO |
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The figure to the left shows the (DZV) HOMO orbitals for p-Dichlorobenzene.
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(DZV) DCB LUMO
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The figure to the right shows the (DZV) LUMO orbitals for p-Dichlorobenzene.
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(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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(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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(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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(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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(Vib) DCB 549.83 cm^-1 (upNdown)
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(Vib) 549.83 cm^-1 (upNdown).
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(Vib) DCB 792.98 cm^-1 (tilt)
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(Vib) 792.98 cm^-1 (tilt).
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(Vib) DCB 961.44 cm^-1 (balance)
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(Vib) DCB 961.44 cm^-1 (balance).
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(Vib) DCB 1104.26 cm^-1 (gyrate)
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(Vib) 1104.26 cm^-1 (gyrate).
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(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.
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