GENERAL INFO
| Title: | //b3lyp_molsimps Ni_31a_4_//b3lyp_molsimps/Ni_31a_4_ OH//b3lyp_molsimps/Ni_31a_4_/OH LS Ni_31a_4_OH_LSb3lyp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196238 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C33H26N5NiO |
| Calculation type: | Single point Structure |
| Method(s): | UB3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 2 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: | -1791.31545509 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1791.3154551 | Eh |
Spin
S^2
S**2 before annihilation = 0.7867Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 7.1882 | -0.6199 | -1.0072 | 7.2848 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -110.4335 | -159.4205 | -144.7038 | -23.2136 | 18.9478 | 14.5103 |
Report data
This HTML file
