GENERAL INFO
| Title: | //m06l_molsimps/Co_3a1_13 VAC//m06l_molsimps/Co_3a1_13/VAC HS//m06l_molsimps/Co_3a1_13/VAC/HS forw Co_3a1_13_VAC_HS-f_3e-1m06l |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196779 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C30H20CoN6O3 |
| Calculation type: | Single point Structure |
| Method(s): | UM06L |
MOLECULAR INFO
| Charge / Multiplicity: | 0 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: | -1854.55840129 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1854.5584013 | Eh |
Spin
S^2
S**2 before annihilation = 3.7609Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 2.6608 | 6.6504 | -9.3027 | 11.7409 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -113.5922 | -164.7488 | -277.9795 | -3.8527 | 12.6897 | 20.0323 |
Report data
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