GENERAL INFO
| Title: | //gas_molsimps Ni_3a1_10//gas_molsimps/Ni_3a1_10 VAC//gas_molsimps/Ni_3a1_10/VAC HS Ni_3a1_10_VAC_HSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195630 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C31H22N4NiO2 |
| Calculation type: | Single point Structure |
| Method(s): | UTPSSh |
MOLECULAR INFO
| Charge / Multiplicity: | 0 3 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1733.49475271 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1733.4947527 | Eh |
Spin
S^2
S**2 before annihilation = 2.0051Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.1199 | -3.3710 | -2.5385 | 4.2216 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -160.6961 | -187.9002 | -238.6899 | 1.0041 | -0.2610 | 12.5650 |
Report data
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