GENERAL INFO
| Title: | /dispersion/Ru_6/Eo dispersion_Ru-6-O4d-dispb |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/193812 |
| Program: | Gaussian 09 EM64L-G09RevA.02 |
| Author: | Craig, Michael |
| Formula: | C 23 H 17 N 7 O 1 Ru 1 |
| Calculation type: | Single point Structure |
| Method(s): | UTPSSh |
MOLECULAR INFO
| Charge / Multiplicity: | 2 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: | -1439.05280650 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1439.0528065 | Eh |
Spin
Mulliken atomic spin densities
S^2
S**2 before annihilation = 2.0110Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 6.2681 | 0.1877 | 4.4632 | 7.6970 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -97.4070 | -91.4834 | -163.0969 | 1.3224 | 33.1305 | 0.5719 |
Report data
This HTML file
