GENERAL INFO
| Title: | Ru_N-AlCo3-Evac-b3lyp-hs-pcmbb |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/194657 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | H2Al2Co3O69RuW18 |
| Calculation type: | Geometry optimization Minimum |
| Method(s): | UB3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | -14 14 |
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: | -7433.01794453 | Eh |
Spin
S^2
S**2 before annihilation = 48.7766Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 6.1541 | -0.0278 | 0.0043 | 6.1542 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -2524.2711 | -1559.7029 | -1597.2027 | 18.0355 | -0.0182 | 0.0022 |
Report data
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