GENERAL INFO
| Title: | //gas_molsimps Co_3a1_29//gas_molsimps/Co_3a1_29 OOH//gas_molsimps/Co_3a1_29/OOH LS Co_3a1_29_OOH_LSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195911 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C21H16CoN3O6 |
| 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: | -1570.63339002 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1570.63339 | Eh |
Spin
S^2
S**2 before annihilation = -0.0000Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.8234 | 3.0817 | 0.0522 | 3.1902 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -121.7907 | -164.8980 | -211.4126 | -7.5013 | 13.1181 | -0.0391 |
Report data
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