GENERAL INFO
| Title: | /CF3_borane/CO_2CH3/BS2 TS2 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/446735 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Jesus, Jover |
| Formula: | C34H48CuF3N2O |
| 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: | -3450.22285951 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3450.2228595 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 8.8566 | 7.2062 | 6.4681 | 13.1227 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -215.5930 | -290.3923 | -194.6272 | 1.6553 | 44.5798 | 28.3385 |
Report data
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