GENERAL INFO
| Title: | PCo4_S4_opt |
| Browse item: | https://iochem-bd.urv.es:443/browse/handle/100/435 |
| Program: | Gaussian 09 EM64L-G09RevC.01 |
| Author: | Poblet, Josep M. |
| Formula: | H 2 Co 4 O 71 P 2 W 18 |
| 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: | -7161.30688443 | Eh |
Spin
Mulliken atomic spin densities
S^2
S**2 before annihilation = 30.8987Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 2.1180 | -3.0029 | 0.0005 | 3.6747 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -2058.2398 | -1420.8604 | -1456.7352 | -26.1311 | 0.0030 | 0.0384 |
Report data
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