GENERAL INFO
| Title: | //m06l_molsimps/Co_3a1_22 VAC//m06l_molsimps/Co_3a1_22/VAC HS Co_3a1_22_VAC_HSm06l |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196764 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C29H21CoN4O2 |
| Calculation type: | Single point Structure |
| Method(s): | UM06L |
MOLECULAR INFO
| Charge / Multiplicity: | 1 4 |
Full point group
| Full point group | C1 | NOp | 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM (using non-symmetric T matrix) |
| Atomic radii | SMD-Coulomb. |
| Solvent | Water |
| Eps= 78.355300 | |
| Eps(inf)= 1.777849 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1632.21889526 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1632.2188953 | Eh |
Spin
S^2
S**2 before annihilation = 3.7719Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.1735 | 7.6614 | -14.1349 | 16.0786 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -122.3987 | -125.2932 | -221.9182 | -0.1679 | -0.1256 | 8.7214 |
Report data
This HTML file
