GENERAL INFO
| Title: | /C6F5_Bpin/pNMe2_PhI/large_basis_sets Cu_Phen_pNMe2PhC6F5_I |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/43130 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Jover Modrego, Jesús |
| Formula: | C26H18CuF5IN3 |
| 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: | -2158.88252985 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2158.8825299 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -8.3156 | -6.1205 | 1.6518 | 10.4565 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -192.3092 | -222.3689 | -232.2700 | 1.6187 | 15.4876 | 41.2200 |
Report data
This HTML file
