GENERAL INFO
| Title: | DSi-2e_2H_TZ |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/97354 |
| Program: | Gaussian 16 AM64L-G16RevA.03 |
| Author: | Solé Daura, Albert |
| Formula: | C12H12O62P2Si2W17 |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | -6 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: | -7551.08026839 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -7551.0802684 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 6.9073 | 84.9198 | -1.9394 | 85.2223 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -1265.2186 | -1510.9737 | -1190.0242 | 72.8115 | -2.2392 | 4.0166 |
Report data
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