GENERAL INFO
| Title: | //gas_molsimps Co_3a1_17//gas_molsimps/Co_3a1_17 VAC//gas_molsimps/Co_3a1_17/VAC HS Co_3a1_17_VAC_HSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195937 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C28H20CoN4O3 |
| 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: | -1669.01546664 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1669.0154666 | Eh |
Spin
S^2
S**2 before annihilation = 3.7558Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -2.6030 | 6.4420 | 2.8198 | 7.4985 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -146.9860 | -237.2956 | -184.9877 | -7.4418 | -4.3396 | -4.8114 |
Report data
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