GENERAL INFO
| Title: | /pOMePh_Bpin/pNMe2_PhI/large_basis_sets Cu_Phen_pOMePhpNMe2Ph_I |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/42876 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Jover Modrego, Jesús |
| Formula: | C27H25CuIN3O |
| 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: | -1777.13750570 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1777.1375057 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -6.1031 | -13.2969 | -1.6745 | 14.7262 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -177.2825 | -230.0606 | -228.4385 | 7.8483 | -4.9486 | 38.7338 |
Report data
This HTML file
