GENERAL INFO
| Title: | VCo4_S3prime_opt |
| Browse item: | https://iochem-bd.urv.es:443/browse/handle/100/429 |
| Program: | Gaussian 09 EM64L-G09RevA.02 |
| Author: | Poblet, Josep M. |
| Formula: | H 4 Co 4 O 71 W 18 V 2 |
| Calculation type: | Geometry optimization Minimum |
| Method(s): | UB3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | -10 11 |
Full point group
| Full point group | C1 | NOp | 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM |
| Atomic radii | UFF |
| Solvent | Water |
| Eps= 78.355300 | |
| Eps(inf)= 1.777849 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -7292.52609075 | Eh |
Spin
Mulliken atomic spin densities
S^2
S**2 before annihilation = 30.5364Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -15.8876 | -5.8774 | -0.9473 | 16.9664 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -2087.6118 | -1447.6222 | -1463.8011 | 11.9439 | 3.0955 | 3.3321 |
Report data
This HTML file
