GENERAL INFO
| Title: | I5 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/446380 |
| Program: | Gaussian 16 ES64L-G16RevB.01 |
| Author: | Jesus, Jover |
| Formula: | C35H46CuF4N3O |
| 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: | -3641.85985629 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3641.8598563 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 9.4232 | 5.8985 | 4.4240 | 11.9650 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -207.3759 | -271.7190 | -287.1854 | 2.4821 | 42.5255 | -2.5661 |
Report data
This HTML file
