GENERAL INFO
| Title: | //gas_molsimps Co_3a1_24//gas_molsimps/Co_3a1_24 VAC//gas_molsimps/Co_3a1_24/VAC HS Co_3a1_24_VAC_HSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195922 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C21H17CoN4O2 |
| 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: | -1324.95438682 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1324.9543868 | Eh |
Spin
S^2
S**2 before annihilation = 3.7601Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.0019 | 9.3338 | -4.7615 | 10.4782 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -97.8223 | -136.6956 | -131.8840 | 0.0080 | -0.0017 | 24.6425 |
Report data
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