GENERAL INFO
| Title: | TS34_ccpVTZ |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/61777 |
| Program: | Gaussian 16 AM64L-G16RevA.03 |
| Author: | Morán, Lucía |
| Formula: | C46H58CuN3O3P |
| 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: | -4159.74708120 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -4159.7470812 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -2.2881 | -6.6456 | 0.0422 | 7.0286 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -282.7355 | -270.6156 | -306.0994 | -12.3408 | -2.8389 | 13.3924 |
Report data
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