GENERAL INFO
| Title: | //gas_molsimps Co_31a_19//gas_molsimps/Co_31a_19 OH//gas_molsimps/Co_31a_19/OH LS Co_31a_19_OH_LSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195990 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C27H20CoN6O3 |
| Calculation type: | Single point Structure |
| Method(s): | UTPSSh |
MOLECULAR INFO
| Charge / Multiplicity: | 1 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1740.11589220 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1740.1158922 | Eh |
Spin
S^2
S**2 before annihilation = -0.0000Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -4.2968 | 7.5632 | 9.0930 | 12.5836 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -101.6955 | -164.6145 | -194.3004 | 18.4175 | -1.7396 | -14.5726 |
Report data
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