GENERAL INFO
| Title: | //gas_molsimps Ni_3a1_10//gas_molsimps/Ni_3a1_10 OOH//gas_molsimps/Ni_3a1_10/OOH LS Ni_3a1_10_OOH_LSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195631 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C31H23N4NiO4 |
| 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: | -1884.43372056 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1884.4337206 | Eh |
Spin
S^2
S**2 before annihilation = 1.7614Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.0004 | 4.3486 | 5.6588 | 7.1367 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -175.3063 | -210.0168 | -235.8041 | 0.0020 | -0.0003 | 5.6995 |
Report data
This HTML file
