GENERAL INFO
| Title: | //b3lyp_molsimps Ru_31a_11//b3lyp_molsimps/Ru_31a_11 OOH//b3lyp_molsimps/Ru_31a_11/OOH LS Ru_31a_11_OOH_LSb3lyp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196177 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C27H21N4O4Ru |
| 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: | -1655.40346199 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1655.403462 | Eh |
Spin
S^2
S**2 before annihilation = 0.7553Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -4.2699 | 2.4204 | 15.3593 | 16.1244 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -132.4211 | -205.6999 | -222.4722 | -2.3272 | 6.2660 | -12.0616 |
Report data
This HTML file
