GENERAL INFO
| Title: | //gas_molsimps Co_31a_3_//gas_molsimps/Co_31a_3_ VAC//gas_molsimps/Co_31a_3_/VAC HS Co_31a_3_VAC_HSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195970 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C28H22CoN6 |
| Calculation type: | Single point Structure |
| Method(s): | UTPSSh |
MOLECULAR INFO
| Charge / Multiplicity: | 2 4 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1553.51600168 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1553.5160017 | Eh |
Spin
S^2
S**2 before annihilation = 3.7580Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 1.9356 | 0.3177 | -0.8829 | 2.1510 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -66.9652 | -110.2298 | -135.9630 | 3.1666 | -4.9878 | -2.6031 |
Report data
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