GENERAL INFO
| Title: | /dispersion/Ru_3/Eoh dispersion_Ru-3-OH-freq-disp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/193831 |
| Program: | Gaussian 09 EM64L-G09RevA.02 |
| Author: | Craig, Michael |
| Formula: | C 24 H 21 N 4 O 5 Ru 1 |
| Calculation type: | Single point Structure |
| Method(s): | UTPSSh |
MOLECULAR INFO
| Charge / Multiplicity: | 0 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: | -1616.60274263 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1616.6027426 | Eh |
Spin
Mulliken atomic spin densities
S^2
S**2 before annihilation = 0.7544Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -6.6382 | -8.3693 | 18.9606 | 21.7627 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -129.9065 | -264.8142 | -174.0485 | -0.2021 | 5.6553 | 7.1726 |
Report data
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