GENERAL INFO
| Title: | //gas_molsimps Co_3a1_27//gas_molsimps/Co_3a1_27 VAC//gas_molsimps/Co_3a1_27/VAC HS Co_3a1_27_VAC_HSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195913 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C20H14CoN4O4 |
| 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: | -1435.67522137 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1435.6752214 | Eh |
Spin
S^2
S**2 before annihilation = 3.7578Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -3.6796 | -2.8677 | -1.5858 | 4.9273 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -96.0182 | -152.1411 | -211.6603 | -15.0828 | 0.4451 | 22.5989 |
Report data
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