GENERAL INFO
| Title: | //b3lyp_molsimps Ni_3a1_29//b3lyp_molsimps/Ni_3a1_29 OOH//b3lyp_molsimps/Ni_3a1_29/OOH LS Ni_3a1_29_OOH_LSb3lyp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196201 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C21H16N3NiO6 |
| Calculation type: | Single point Structure |
| Method(s): | UB3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 0 2 |
Full point group
| Full point group | C1 | NOp | 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM (using non-symmetric T matrix) |
| Atomic radii | SMD-Coulomb. |
| Solvent | Water |
| Eps= 78.355300 | |
| Eps(inf)= 1.777849 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1594.87687766 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1594.8768777 | Eh |
Spin
S^2
S**2 before annihilation = 1.0195Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -1.1626 | -0.3085 | 2.4054 | 2.6894 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -92.9380 | -152.9340 | -238.5837 | 18.1080 | -11.2115 | 16.3818 |
Report data
This HTML file
