GENERAL INFO
| Title: | AlCo4-Evac-b3lyp-hs-pcmbb |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/194697 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | H2Al2Co4O69W18 |
| Calculation type: | Geometry optimization Minimum |
| Method(s): | UB3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | -14 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: | -7484.30149916 | Eh |
Spin
S^2
S**2 before annihilation = 42.0230Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 4.6162 | 2.4016 | -0.0048 | 5.2036 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -2484.4488 | -1555.4567 | -1588.0808 | 18.1378 | -0.0524 | -0.0987 |
Report data
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