GENERAL INFO
| Title: | /NH2_borane/CO_2CF3/BS2 Cs_prod |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/446646 |
| Program: | Gaussian 16 EM64L-G16RevB.01 |
| Author: | Jesus, Jover |
| Formula: | C7H10CsF6NO |
| 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: | -1022.51222942 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1022.5122294 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 1.0505 | 2.9811 | 10.3641 | 10.8354 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -122.6960 | -113.5881 | -97.6578 | 0.3332 | -21.7687 | -3.0960 |
Report data
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