GENERAL INFO
| Title: | /C6F5_Bpin/pMe_PhI/large_basis_sets Cu_Phen_pMePhC6F5_I |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/43138 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Jover Modrego, Jesús |
| Formula: | C25H15CuF5IN2 |
| 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 | n,n-DiMethylFormamide |
| Eps= 37.219000 | |
| Eps(inf)= 2.046330 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2064.19547729 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2064.1954773 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -11.7486 | -7.3416 | 1.8868 | 13.9817 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -186.1074 | -211.3791 | -220.7706 | -7.6931 | 15.0434 | 31.9221 |
Report data
This HTML file
