GENERAL INFO
| Title: | //b3lyp_molsimps Ru_31a_16//b3lyp_molsimps/Ru_31a_16 OH//b3lyp_molsimps/Ru_31a_16/OH LS Ru_31a_16_OH_LSb3lyp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196163 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C32H23N4O4Ru |
| 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: | -1847.30089650 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1847.3008965 | Eh |
Spin
S^2
S**2 before annihilation = 0.7542Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 3.4411 | 4.6188 | 14.4920 | 15.5947 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -136.7895 | -221.7237 | -270.1499 | -0.8628 | -8.4657 | 9.6347 |
Report data
This HTML file
