GENERAL INFO
| Title: | //gas_molsimps Cr_3a1_26//gas_molsimps/Cr_3a1_26 VAC//gas_molsimps/Cr_3a1_26/VAC HS Cr_3a1_26_VAC_HSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195814 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C24H16CrN4O4 |
| Calculation type: | Single point Structure |
| Method(s): | UTPSSh |
MOLECULAR INFO
| Charge / Multiplicity: | 0 5 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1530.59884788 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1530.5988479 | Eh |
Spin
S^2
S**2 before annihilation = 6.0329Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 1.6777 | -6.3385 | -1.2380 | 6.6726 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -97.0772 | -171.5791 | -244.7140 | -1.0526 | 5.0673 | 16.5800 |
Report data
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