GENERAL INFO
| Title: | //gas_molsimps Co_31a_15//gas_molsimps/Co_31a_15 OOH//gas_molsimps/Co_31a_15/OOH LS Co_31a_15_OOH_LSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195998 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C27H20CoN5O5 |
| 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: | -1835.95802220 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1835.9580222 | Eh |
Spin
S^2
S**2 before annihilation = -0.0000Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.3174 | 4.9790 | 8.0457 | 9.4670 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -142.2002 | -237.1005 | -207.8095 | -6.0897 | -5.5737 | 2.8087 |
Report data
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