GENERAL INFO
| Title: | /CN_borane/CO_2CH2F/BS2 Cs_prod |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/446688 |
| Program: | Gaussian 16 EM64L-G16RevB.01 |
| Author: | Jesus, Jover |
| Formula: | C8H10CsF4NO |
| 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: | -860.825547133 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -860.8255471 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.7129 | 8.3136 | 12.0651 | 14.6694 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -129.6150 | -102.8617 | -152.6562 | -2.3555 | 16.8259 | -10.3710 |
Report data
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