GENERAL INFO
| Title: | //gas_molsimps Co_31a_15//gas_molsimps/Co_31a_15 VAC//gas_molsimps/Co_31a_15/VAC HS Co_31a_15_VAC_HSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195997 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C27H19CoN5O3 |
| 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: | -1685.01366156 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1685.0136616 | Eh |
Spin
S^2
S**2 before annihilation = 3.7570Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -3.9161 | 7.4091 | 3.8373 | 9.2172 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -135.7014 | -237.9210 | -183.7397 | -0.7557 | -3.0379 | 5.1877 |
Report data
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