GENERAL INFO
| Title: | //m06l_molsimps Ru_31a_10//m06l_molsimps/Ru_31a_10 OOH//m06l_molsimps/Ru_31a_10/OOH LS Ru_31a_10_OOH_LSm06l |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196568 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C31H23N4O4Ru |
| 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: | -1808.90130227 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1808.9013023 | Eh |
Spin
S^2
S**2 before annihilation = 0.7571Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 1.6623 | 8.6862 | -8.9031 | 12.5490 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -145.9664 | -228.1706 | -239.9294 | -1.3401 | 7.1509 | 0.2137 |
Report data
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