GENERAL INFO
| Title: | Cs_prod |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/446438 |
| Program: | Gaussian 16 EM64L-G16RevB.01 |
| Author: | Jesus, Jover |
| Formula: | C8H13CsF4O2 |
| 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: | -883.114783132 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -883.1147831 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 4.1958 | 8.3583 | 8.3677 | 12.5493 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -116.2546 | -103.8049 | -116.3190 | -5.2157 | -12.4016 | -7.1078 |
Report data
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