GENERAL INFO
| Title: | //gas_molsimps Co_3a1_30//gas_molsimps/Co_3a1_30 OH//gas_molsimps/Co_3a1_30/OH LS Co_3a1_30_OH_LSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195906 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C17H14CoN3O5 |
| 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: | -1341.83137303 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1341.831373 | Eh |
Spin
S^2
S**2 before annihilation = -0.0000Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 1.4058 | 3.7301 | 0.6827 | 4.0442 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -100.9652 | -141.0953 | -190.3416 | -3.8323 | 10.5985 | -0.5566 |
Report data
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