GENERAL INFO
| Title: | Cs_prod |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/446504 |
| Program: | Gaussian 16 EM64L-G16RevB.01 |
| Author: | Jesus, Jover |
| Formula: | C7H8CsF7O |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM |
| Atomic radii | SMD-Coulomb. |
| Solvent | 1,4-Dioxane |
| Eps= 2.209900 | |
| Eps(inf)= 2.023222 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1066.42053062 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1066.4205306 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 2.9652 | 5.9215 | 8.0503 | 10.4242 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -127.2482 | -104.9770 | -120.4264 | -7.5712 | 2.5804 | 6.4351 |
Report data
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