GENERAL INFO
| Title: | //gas_molsimps Co_31a_18//gas_molsimps/Co_31a_18 OOH//gas_molsimps/Co_31a_18/OOH LS Co_31a_18_OOH_LSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195992 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C24H19CoN4O5 |
| 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: | -1666.29996500 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1666.299965 | Eh |
Spin
S^2
S**2 before annihilation = -0.0000Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -3.0249 | 8.1080 | 5.3722 | 10.1858 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -139.6109 | -218.9792 | -187.2599 | 11.1190 | 3.0222 | 1.1477 |
Report data
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