GENERAL INFO
| Title: | //gas_molsimps Co_32a_32//gas_molsimps/Co_32a_32 VAC//gas_molsimps/Co_32a_32/VAC HS Co_32a_32_VAC_HSbbgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195955 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C21H14CoN6O2 |
| 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: | -1432.83624229 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1432.8362423 | Eh |
Spin
S^2
S**2 before annihilation = 3.7606Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -3.6477 | 3.4490 | 0.3078 | 5.0296 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -147.0418 | -197.0716 | -141.3748 | 1.7678 | 10.6430 | 2.0672 |
Report data
This HTML file
