GENERAL INFO
| Title: | PCo4-Evac-b3lyp-hs-pcm |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/194689 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | H2Co4O69P2W18 |
| Calculation type: | Geometry optimization Minimum |
| Method(s): | UB3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | -10 13 |
Full point group
| Full point group | C1 | NOp | 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM (using non-symmetric T matrix) |
| Atomic radii | UFF |
| Solvent | Water |
| Eps= 78.355300 | |
| Eps(inf)= 1.777849 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -7681.52391173 | Eh |
Spin
S^2
S**2 before annihilation = 42.0217Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 3.1819 | 2.3068 | -0.0025 | 3.9301 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -2022.1275 | -1370.2039 | -1415.5154 | 23.8193 | -0.0256 | -0.0252 |
Report data
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