GENERAL INFO
| Title: | //gas_molsimps Co_31a_26//gas_molsimps/Co_31a_26 OH//gas_molsimps/Co_31a_26/OH LS Co_31a_26_OH_LSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195978 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C24H17CoN4O5 |
| 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: | -1665.14919538 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1665.1491954 | Eh |
Spin
S^2
S**2 before annihilation = -0.0000Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -1.0080 | 10.2082 | 0.0224 | 10.2579 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -132.7571 | -178.2067 | -231.1409 | -10.3700 | 4.7425 | 1.4343 |
Report data
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