GENERAL INFO
| Title: | DSi-2e_M1_FREQ_TZ |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/97353 |
| Program: | Gaussian 16 AM64L-G16RevA.03 |
| Author: | Solé Daura, Albert |
| Formula: | C12H10O62P2Si2W17 |
| Calculation type: | Single point Structure |
| Method(s): | UB3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | -8 1 |
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: | -7550.15153257 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -7550.1515326 | Eh |
Spin
S^2
S**2 before annihilation = 0.8751Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 6.5023 | 120.5832 | 0.0138 | 120.7584 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -1350.2136 | -1804.0329 | -1274.5118 | 96.4020 | -0.0137 | 0.0450 |
Report data
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