GENERAL INFO
| Title: | I4 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/446244 |
| Program: | Gaussian 16 ES64L-G16RevB.01 |
| Author: | Jesus, Jover |
| Formula: | C31H45CuN2 |
| 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: | -2959.13430292 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2959.1343029 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 5.3586 | 2.0438 | 5.7209 | 8.1007 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -181.6786 | -210.2664 | -164.1284 | 0.3063 | 36.0498 | 3.2886 |
Report data
This HTML file
