GENERAL INFO
| Title: | //gas_molsimps Co_41a_1_//gas_molsimps/Co_41a_1_ VAC//gas_molsimps/Co_41a_1_/VAC HS Co_41a_1_VAC_HSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195889 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C28H18CoN6 |
| 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: | -1551.55730437 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1551.5573044 | Eh |
Spin
S^2
S**2 before annihilation = 3.7565Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -6.1758 | -3.7983 | -0.0997 | 7.2510 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -181.5576 | -179.8030 | -190.8166 | -1.1119 | 0.0775 | 0.1504 |
Report data
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