GENERAL INFO
| Title: | //m06l_molsimps/Co_3a1_27 OH//m06l_molsimps/Co_3a1_27/OH LS Co_3a1_27_OH_LSm06l |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196754 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C20H15CoN4O5 |
| Calculation type: | Single point Structure |
| Method(s): | UM06L |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
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: | -1511.46504628 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1511.4650463 | Eh |
Spin
S^2
S**2 before annihilation = -0.0000Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -3.4796 | 8.8899 | 0.8880 | 9.5879 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -73.6948 | -151.2828 | -221.0399 | -6.3082 | 20.9884 | 4.4734 |
Report data
This HTML file
