GENERAL INFO
| Title: | //gas_molsimps Co_31a_18//gas_molsimps/Co_31a_18 OH//gas_molsimps/Co_31a_18/OH LS Co_31a_18_OH_LSbgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195993 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C24H19CoN4O4 |
| 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: | -1591.16486831 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1591.1648683 | Eh |
Spin
S^2
S**2 before annihilation = -0.0000Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -2.2222 | 6.6932 | 6.1386 | 9.3498 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -138.9450 | -210.1377 | -184.1452 | 11.3461 | 1.1780 | 1.3130 |
Report data
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