GENERAL INFO
| Title: | //gas_molsimps Ni_31a_13//gas_molsimps/Ni_31a_13 VAC//gas_molsimps/Ni_31a_13/VAC HS Ni_31a_13_VAC_HSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195658 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C30H20N6NiO3 |
| 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: | -1878.88701826 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1878.8870183 | Eh |
Spin
S^2
S**2 before annihilation = 2.0058Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -1.6814 | 6.3811 | 8.5125 | 10.7707 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -155.6785 | -190.4026 | -261.7616 | -3.7990 | 2.8692 | 11.6489 |
Report data
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