GENERAL INFO
| Title: | Fe_nnHS-PCo4-Eoh-b3lyp-ls-pcmb |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/194767 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | H3Co3FeO70P2W18 |
| 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 (using non-symmetric T matrix) |
| Atomic radii | UFF |
| Solvent | Water |
| Eps= 78.355300 | |
| Eps(inf)= 1.777849 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -7735.66754714 | Eh |
Spin
S^2
S**2 before annihilation = 30.0283Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 2.5896 | 7.0407 | 1.2777 | 7.6098 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -1990.5075 | -1395.4352 | -1409.2006 | 26.8512 | -0.6752 | -6.5765 |
Report data
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