GENERAL INFO
| Title: | DSi-1e_H_Oc-b-back_FREQ_TZ |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/97355 |
| Program: | Gaussian 16 AM64L-G16RevA.03 |
| Author: | Solé Daura, Albert |
| Formula: | C12H11O62P2Si2W17 |
| Calculation type: | Single point Structure |
| Method(s): | UB3LYP |
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: | -7550.49044485 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -7550.4904448 | Eh |
Spin
S^2
S**2 before annihilation = 0.7573Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 6.7195 | 92.2161 | -2.2035 | 92.4869 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -1255.0961 | -1563.9147 | -1180.1559 | 64.4385 | -2.6000 | 9.2300 |
Report data
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