GENERAL INFO
| Title: | //m06l_molsimps Ni_oct_desorbed_2_//m06l_molsimps/Ni_oct_desorbed_2_ OOH//m06l_molsimps/Ni_oct_desorbed_2_/OOH LS Ni_oct_desorbed_2_OOH_LSm06l |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196536 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C29H20N5NiO6 |
| Calculation type: | Single point Structure |
| Method(s): | UM06L |
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: | -2011.51255650 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2011.5125565 | Eh |
Spin
S^2
S**2 before annihilation = 0.9740Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -4.3097 | 6.6393 | 17.7597 | 19.4438 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -122.8431 | -222.6823 | -251.8602 | -3.6801 | 16.6471 | 64.7552 |
Report data
This HTML file
