GENERAL INFO
| Title: | /pNO2Ph_Bpin/pNO2_PhI/large_basis_sets Cu_Phen_pNO2Ph_pNO2PhI |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/42899 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Jover Modrego, Jesús |
| Formula: | C24H16CuIN4O4 |
| 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: | -1937.60878288 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1937.6087829 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 8.0450 | 22.2704 | -11.8554 | 26.4810 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -244.0890 | -113.6011 | -323.2268 | 6.0665 | 60.4430 | 101.1625 |
Report data
This HTML file
