GENERAL INFO
| Title: | /dispersion/Ru_7/Eo4 dispersion_Ru-7-O4 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/193806 |
| Program: | Gaussian 09 EM64L-G09RevA.02 |
| Author: | Craig, Michael |
| Formula: | C 27 H 19 N 5 O 5 Ru 1 |
| Calculation type: | Single point Structure |
| Method(s): | UTPSSh |
MOLECULAR INFO
| Charge / Multiplicity: | 0 3 |
Full point group
| Full point group | C1 | NOp | 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM |
| Atomic radii | SMD-Coulomb. |
| Solvent | Water |
| Eps= 78.355300 | |
| Eps(inf)= 1.777849 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1784.43873937 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1784.4387394 | Eh |
Spin
Mulliken atomic spin densities
S^2
S**2 before annihilation = 2.0111Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 33.3319 | 6.4269 | 19.4138 | 39.1052 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -396.6609 | -154.2024 | -191.3996 | -17.0903 | 17.5033 | -7.1457 |
Report data
This HTML file
