GENERAL INFO
| Title: | i3_ccpVTZ |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/61757 |
| 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: | -4159.76011636 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -4159.7601164 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -5.1309 | -4.2078 | 4.4079 | 7.9663 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -302.9928 | -283.9283 | -265.4260 | 7.2693 | -15.2470 | 26.6501 |
Report data
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