GENERAL INFO
| Title: | /dispersion/Ru_8/Eoh dispersion_Ru-8-OH-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/193803 |
| Program: | Gaussian 09 EM64L-G09RevA.02 |
| Author: | Craig, Michael |
| Formula: | C 40 H 35 N 8 O 3 Ru 2 |
| Calculation type: | Single point Structure |
| Method(s): | UTPSSh |
MOLECULAR INFO
| Charge / Multiplicity: | 4 4 |
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: | -2396.78050328 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2396.7805033 | Eh |
Spin
Mulliken atomic spin densities
S^2
S**2 before annihilation = 3.7691Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.3280 | -2.5365 | 3.8829 | 4.6496 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -61.3864 | -145.8841 | -176.9350 | 0.6251 | -0.2471 | 5.0274 |
Report data
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