GENERAL INFO
| Title: | //gas_molsimps Ni_31a_20//gas_molsimps/Ni_31a_20 OH//gas_molsimps/Ni_31a_20/OH LS Ni_31a_20_OH_LSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195654 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C28H21N5NiO3 |
| Calculation type: | Single point Structure |
| Method(s): | UTPSSh |
MOLECULAR INFO
| Charge / Multiplicity: | 1 2 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1748.29064533 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1748.2906453 | Eh |
Spin
S^2
S**2 before annihilation = 0.8240Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -2.6885 | 4.7259 | 11.4569 | 12.6816 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -101.2314 | -161.1522 | -200.5746 | 19.3382 | -4.9029 | -12.3935 |
Report data
This HTML file
