GENERAL INFO
| Title: | /dispersion/Ru_1/o4 dispersion_Ru-1-O4 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/193846 |
| Program: | Gaussian 09 EM64L-G09RevA.02 |
| Author: | Craig, Michael |
| Formula: | C 30 H 20 N 4 O 5 Ru 1 |
| Calculation type: | Single point Structure |
| Method(s): | UTPSSh |
MOLECULAR INFO
| Charge / Multiplicity: | 0 3 |
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: | -1844.64219922 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1844.6421992 | Eh |
Spin
Mulliken atomic spin densities
S^2
S**2 before annihilation = 2.0110Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 4.2991 | 11.4357 | 19.8632 | 23.3196 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -136.8665 | -289.2372 | -196.3974 | 15.2305 | 3.1165 | -3.4816 |
Report data
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