GENERAL INFO
| Title: | //gas_molsimps Ni_31a_2_//gas_molsimps/Ni_31a_2_ VAC//gas_molsimps/Ni_31a_2_/VAC HS Ni_31a_2_VAC_HSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195643 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C32H24N6Ni |
| Calculation type: | Single point Structure |
| Method(s): | UTPSSh |
MOLECULAR INFO
| Charge / Multiplicity: | 2 3 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1731.40687848 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1731.4068785 | Eh |
Spin
S^2
S**2 before annihilation = 2.0051Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.1513 | 0.6563 | 0.7112 | 0.9795 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -84.4023 | -132.7628 | -135.2950 | 17.2252 | 11.7027 | -5.1500 |
Report data
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