GENERAL INFO
| Title: | //b3lyp_molsimps Ru_32a_35//b3lyp_molsimps/Ru_32a_35 VAC//b3lyp_molsimps/Ru_32a_35/VAC LS Ru_32a_35_VAC_LSb3lyp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196089 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C15H9N5O4Ru |
| Calculation type: | Single point Structure |
| Method(s): | ub3lyp |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
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: | -1245.75728592 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1245.7572859 | Eh |
Spin
S^2
S**2 before annihilation = -0.0000Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 1.7145 | 1.0242 | 0.2281 | 2.0102 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -116.7908 | -117.4883 | -225.7329 | -28.4659 | -1.8939 | -12.9911 |
Report data
This HTML file
