GENERAL INFO
| Title: | //m06l_molsimps Ni_oct_desorbed_4_ Ni_pbp_4_VAC_HSm06l |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196520 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C30H20N4NiO4 |
| Calculation type: | Single point Structure |
| Method(s): | UM06L |
MOLECULAR INFO
| Charge / Multiplicity: | 0 3 |
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: | -1844.39507185 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1844.3950718 | Eh |
Spin
S^2
S**2 before annihilation = 2.0209Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.2620 | 18.1175 | 0.5734 | 18.1285 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -138.8534 | -186.8241 | -258.7577 | 0.0800 | -1.4669 | 1.6943 |
Report data
This HTML file
