GENERAL INFO
| Title: | /CH3_borane/CO_2CH3/BS2 I5 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/446606 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Jesus, Jover |
| Formula: | C34H51CuN2O |
| 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: | -3152.43007568 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3152.4300757 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 7.6524 | 4.2796 | 0.4961 | 8.7818 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -187.2821 | -236.1069 | -235.1296 | 4.3357 | 28.5246 | 13.9374 |
Report data
This HTML file
