GENERAL INFO
| Title: | //gas_molsimps Co_3a1_22//gas_molsimps/Co_3a1_22 VAC//gas_molsimps/Co_3a1_22/VAC HS Co_3a1_22_VAC_HSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195925 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C29H21CoN4O2 |
| 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: | -1632.27831788 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1632.2783179 | Eh |
Spin
S^2
S**2 before annihilation = 3.7603Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.1235 | 4.7441 | -9.3145 | 10.4538 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -106.5683 | -129.0490 | -208.1247 | -0.1276 | -0.1824 | 6.9674 |
Report data
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