GENERAL INFO
| Title: | DSi-2e_M1_H_Oc-b-back_FREQ_TZ |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/97352 |
| Program: | Gaussian 16 AM64L-G16RevA.03 |
| Author: | Solé Daura, Albert |
| Formula: | C12H11O62P2Si2W17 |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | -7 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: | -7550.62278215 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -7550.6227822 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 9.5916 | 104.0571 | -1.9592 | 104.5166 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -1304.3640 | -1670.8217 | -1230.7619 | 72.3697 | -6.7707 | 15.6174 |
Report data
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