GENERAL INFO
| Title: | //gas_molsimps Co_31a_17//gas_molsimps/Co_31a_17 VAC//gas_molsimps/Co_31a_17/VAC HS Co_31a_17_VAC_HSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195994 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C28H20CoN4O3 |
| 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: | -1669.01289051 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1669.0128905 | Eh |
Spin
S^2
S**2 before annihilation = 3.7571Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -2.9005 | 7.8374 | 5.5476 | 10.0306 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -144.2197 | -241.1528 | -190.1413 | -2.1782 | 3.4220 | -3.2519 |
Report data
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