GENERAL INFO
| Title: | /dispersion/Ru_5/Evac dispersion_Ru-5-VAC-freq-disp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/193825 |
| Program: | Gaussian 09 EM64L-G09RevA.02 |
| Author: | Craig, Michael |
| Formula: | C 26 H 22 N 4 O 3 Ru 1 |
| Calculation type: | Single point Structure |
| Method(s): | UTPSSh |
MOLECULAR INFO
| Charge / Multiplicity: | 1 2 |
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: | -1542.81712845 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1542.8171285 | Eh |
Spin
Mulliken atomic spin densities
S^2
S**2 before annihilation = 0.7578Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 5.2964 | 8.9946 | 6.7351 | 12.4224 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -122.4291 | -209.4941 | -153.3469 | -22.7599 | -5.3431 | -15.6003 |
Report data
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