GENERAL INFO
| Title: | //gas_molsimps Co_31a_23//gas_molsimps/Co_31a_23 VAC//gas_molsimps/Co_31a_23/VAC HS Co_31a_23_VAC_HSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195982 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C25H19CoN4O2 |
| Calculation type: | Single point Structure |
| Method(s): | UTPSSh |
MOLECULAR INFO
| Charge / Multiplicity: | 1 4 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1478.62870794 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1478.6287079 | Eh |
Spin
S^2
S**2 before annihilation = 3.7584Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.0840 | 10.0532 | 5.2993 | 11.3647 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -78.7327 | -169.1683 | -159.7096 | -10.9924 | -2.1188 | -19.4901 |
Report data
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