GENERAL INFO
| Title: | Cs_prod |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/446177 |
| Program: | Gaussian 16 EM64L-G16RevB.01 |
| Author: | Jesus, Jover |
| Formula: | C7H8CsF6NO3 |
| 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: | -1171.73758635 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1171.7375864 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -1.1947 | 3.1174 | 14.2219 | 14.6085 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -144.4309 | -120.1686 | -154.3452 | 1.9648 | 0.5836 | -7.7628 |
Report data
This HTML file
