GENERAL INFO
| Title: | catalyst_ccpVTZ |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/61771 |
| Program: | Gaussian 16 AM64L-G16RevA.03 |
| Author: | Morán, Lucía |
| Formula: | C28H41CuN2OP |
| Calculation type: | Single point Structure |
| Method(s): | RwB97XD - Grimme-D2 |
MOLECULAR INFO
| Charge / Multiplicity: | 1 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM |
| Atomic radii | UFF |
| Solvent | Dichloromethane |
| Eps= 8.930000 | |
| Eps(inf)= 2.028346 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -3258.35244957 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3258.3524496 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.7554 | -3.6883 | -5.6209 | 6.7653 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -180.1136 | -180.1933 | -189.5564 | 1.8623 | -0.6734 | 5.4046 |
Report data
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