GENERAL INFO
| Title: | //m06l_molsimps Ru_31a_18//m06l_molsimps/Ru_31a_18 OOH//m06l_molsimps/Ru_31a_18/OOH LS Ru_31a_18_OOH_LSm06l |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196499 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C24H19N4O5Ru |
| 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: | -1615.01987552 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1615.0198755 | Eh |
Spin
S^2
S**2 before annihilation = 0.7558Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.8686 | 9.3574 | 12.2222 | 15.4175 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -120.0252 | -225.8646 | -200.2525 | 14.0290 | 0.2438 | -6.6368 |
Report data
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