GENERAL INFO
| Title: | //gas_molsimps Co_31a_20//gas_molsimps/Co_31a_20 VAC//gas_molsimps/Co_31a_20/VAC HS Co_31a_20_VAC_HSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195985 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C28H20CoN5O2 |
| 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: | -1648.30084532 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1648.3008453 | Eh |
Spin
S^2
S**2 before annihilation = 3.7576Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.6199 | 3.0696 | 12.4230 | 12.8116 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -91.2022 | -151.5393 | -202.9520 | 14.5155 | -6.7325 | -15.2628 |
Report data
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