GENERAL INFO
| Title: | /CF3_borane/CO_2CH3/BS2 Cs_prod |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/446736 |
| Program: | Gaussian 16 EM64L-G16RevB.01 |
| Author: | Jesus, Jover |
| Formula: | C7H12CsF3O |
| 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: | -669.262111079 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -669.2621111 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 3.3324 | 0.6696 | 9.8100 | 10.3822 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -104.2846 | -89.1052 | -106.7539 | -2.7197 | 6.9232 | 8.8511 |
Report data
This HTML file
