GENERAL INFO
| Title: | //gas_molsimps Co_3a1_17//gas_molsimps/Co_3a1_17 OOH//gas_molsimps/Co_3a1_17/OOH LS Co_3a1_17_OOH_LSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195938 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C28H21CoN4O5 |
| Calculation type: | Single point Structure |
| Method(s): | UTPSSh |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1819.95966758 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1819.9596676 | Eh |
Spin
S^2
S**2 before annihilation = -0.0000Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -1.0575 | 4.7775 | 6.8201 | 8.3939 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -164.0987 | -231.2654 | -209.2816 | 11.4067 | -1.7038 | 11.2512 |
Report data
This HTML file
