GENERAL INFO
| Title: | /NH2_borane/CO_2CF3/BS2 I5 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/446644 |
| Program: | Gaussian 16 ES64L-G16RevB.01 |
| Author: | Jesus, Jover |
| Formula: | C34H46CuF6N3O |
| 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: | -3803.54209786 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3803.5420979 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 10.4628 | 4.2305 | -1.8763 | 11.4406 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -215.9257 | -270.8623 | -273.5379 | 5.1609 | 41.7031 | 10.4090 |
Report data
This HTML file
