GENERAL INFO
| Title: | Ru-1-O-O-dimer-dispersion |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/193627 |
| Program: | Gaussian 09 EM64L-G09RevA.02 |
| Author: | Craig, Michael |
| Formula: | C 60 H 40 N 8 O 10 Ru 2 |
| Calculation type: | Single point Structure |
| Method(s): | UTPSSh |
MOLECULAR INFO
| Charge / Multiplicity: | 2 5 |
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: | -3688.91740714 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3688.9174071 | Eh |
Spin
Mulliken atomic spin densities
S^2
S**2 before annihilation = 6.0224Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -5.1960 | -18.1245 | 0.4698 | 18.8605 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -100.6172 | -185.0841 | -517.8707 | -10.0551 | 6.7793 | -15.2817 |
Report data
This HTML file
