GENERAL INFO
| Title: | //gas_molsimps Ni_31a_24//gas_molsimps/Ni_31a_24 VAC//gas_molsimps/Ni_31a_24/VAC HS Ni_31a_24_VAC_HSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195649 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C21H17N4NiO2 |
| Calculation type: | Single point Structure |
| Method(s): | UTPSSh |
MOLECULAR INFO
| Charge / Multiplicity: | 1 3 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1349.19125709 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1349.1912571 | Eh |
Spin
S^2
S**2 before annihilation = 2.0052Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 1.2533 | 10.2484 | 4.4371 | 11.2378 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -85.3251 | -151.0062 | -130.5377 | -8.0738 | -3.5111 | -11.8470 |
Report data
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