GENERAL INFO
| Title: | //gas_molsimps Ni_oct_desorbed_2_//gas_molsimps/Ni_oct_desorbed_2_ OH//gas_molsimps/Ni_oct_desorbed_2_/OH LS Ni_oct_desorbed_2_OH_LSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195626 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C29H20N5NiO5 |
| Calculation type: | Single point Structure |
| Method(s): | UTPSSh |
MOLECULAR INFO
| Charge / Multiplicity: | 0 2 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1936.43673035 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1936.4367304 | Eh |
Spin
S^2
S**2 before annihilation = 0.8732Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 1.8051 | 4.5504 | 10.6076 | 11.6827 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -150.0343 | -217.9895 | -256.1046 | 1.8600 | -2.9152 | 48.7554 |
Report data
This HTML file
