GENERAL INFO
| Title: | SiCo4-Eoh-b3lyp-ls-pcmbb |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/194758 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | H3Co4O70Si2W18 |
| Calculation type: | Geometry optimization Minimum |
| Method(s): | UB3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | -12 10 |
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: | -7653.97569401 | Eh |
Spin
S^2
S**2 before annihilation = 24.8223Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -2.4379 | 7.1495 | -1.1921 | 7.6472 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -2205.2794 | -1486.6145 | -1493.3980 | -26.2571 | -1.2354 | 5.9033 |
Report data
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