GENERAL INFO
| Title: | /pNMe2_Bpin/pF_PhI/large_basis_sets OATS |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/42965 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Jover Modrego, Jesús |
| Formula: | C26H22CuFIN3 |
| 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: | -1761.70121517 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1761.7012152 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -8.2349 | -3.8170 | -6.6162 | 11.2320 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -160.1393 | -205.2536 | -194.4843 | -3.2774 | 11.1872 | 12.0695 |
Report data
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