GENERAL INFO
| Title: | /dispersion/Ru_9/Evac dispersion_Ru-9-VAC-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/193824 |
| Program: | Gaussian 09 EM64L-G09RevA.02 |
| Author: | Craig, Michael |
| Formula: | C 37 H 35 N 7 Ru 1 |
| Calculation type: | Single point Structure |
| Method(s): | UTPSSh |
MOLECULAR INFO
| Charge / Multiplicity: | 2 1 |
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: | -1908.37948386 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1908.3794839 | Eh |
Spin
Mulliken atomic spin densities
S^2
S**2 before annihilation = -0.0000Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.3419 | -0.1134 | 0.0721 | 0.3673 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -175.7359 | -139.9098 | -189.8539 | -9.9696 | 1.6629 | -6.3309 |
Report data
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