GENERAL INFO
| Title: | //gas_molsimps Co_oct_desorbed_5_//gas_molsimps/Co_oct_desorbed_5_ OH//gas_molsimps/Co_oct_desorbed_5_/OH LS Co_oct_desorbed_5_OH_LSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195873 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C26H19CoN4O5 |
| 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: | -1742.58501732 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1742.5850173 | Eh |
Spin
S^2
S**2 before annihilation = -0.0000Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -1.8125 | -3.9938 | 12.5559 | 13.2999 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -149.8822 | -245.6104 | -190.1600 | 8.7423 | -8.5282 | 26.0935 |
Report data
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