GENERAL INFO
| Title: | //m06l_molsimps Ru_31a_13//m06l_molsimps/Ru_31a_13 OOH//m06l_molsimps/Ru_31a_13/OOH LS Ru_31a_13_OOH_LSm06l |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196655 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C30H21N6O5Ru |
| 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: | -1954.30740502 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1954.307405 | Eh |
Spin
S^2
S**2 before annihilation = 0.7575Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -4.1338 | 6.7921 | -20.2101 | 21.7179 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -122.5299 | -229.6378 | -262.7994 | -5.4761 | -4.8443 | -15.1443 |
Report data
This HTML file
