GENERAL INFO
| Title: | //gas_molsimps Co_oct_desorbed_4_ Co_pbp_4_VAC_HSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195874 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C30H20CoN4O4 |
| Calculation type: | Single point Structure |
| Method(s): | UTPSSh |
MOLECULAR INFO
| Charge / Multiplicity: | 0 4 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1820.46621980 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1820.4662198 | Eh |
Spin
S^2
S**2 before annihilation = 3.7586Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.0178 | 6.8250 | 1.1861 | 6.9273 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -159.4936 | -173.1539 | -280.1914 | -0.8831 | 6.9089 | 11.3117 |
Report data
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