GENERAL INFO
| Title: | //gas_molsimps Ni_31a_19//gas_molsimps/Ni_31a_19 OH//gas_molsimps/Ni_31a_19/OH LS Ni_31a_19_OH_LSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195657 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C27H20N6NiO3 |
| 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: | -1764.30000743 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1764.3000074 | Eh |
Spin
S^2
S**2 before annihilation = 0.8256Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -2.9000 | 7.8970 | 10.0015 | 13.0692 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -96.6494 | -161.8202 | -200.2083 | 14.7338 | -3.0337 | -15.4335 |
Report data
This HTML file
