GENERAL INFO
| Title: | DSi-1e_H_Oc-b-back |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/97371 |
| Program: | Gaussian 16 AM64L-G16RevA.03 |
| Author: | Solé Daura, Albert |
| Formula: | C12H11O62P2Si2W17 |
| Calculation type: | Single point Structure |
| Method(s): |
MOLECULAR INFO
| Charge / Multiplicity: | -6 2 |
Polarizable Continuum Model (PCM)
| Model: | PCM |
| Atomic radii | UFF |
| Solvent | Acetonitrile |
| Eps= 35.688000 | |
| Eps(inf)= 1.806874 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -7548.47079666 | Eh |
Spin
S^2
S**2 before annihilation = 0.7582Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 13.0257 | 83.2386 | -7.1328 | 84.5530 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -1260.6875 | -1496.8350 | -1164.4191 | 41.2613 | -13.9444 | 53.6998 |
Report data
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