GENERAL INFO
| Title: | /dispersion/dimers/Ru_2 dispersion_Ru-2-O-O-dimer-dispersion |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/193837 |
| Program: | Gaussian 09 EM64L-G09RevA.02 |
| Author: | Craig, Michael |
| Formula: | C 56 H 36 N 12 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: | -3752.95009350 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3752.9500935 | Eh |
Spin
Mulliken atomic spin densities
S^2
S**2 before annihilation = 6.0223Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 5.9788 | -5.8497 | 0.4212 | 8.3751 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -101.2480 | -152.1607 | -505.1175 | -8.6956 | -16.5871 | 3.2095 |
Report data
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