GENERAL INFO
| Title: | A1_PP |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/4039 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | vila, jordi |
| Formula: | C37H47BrN3O6RhS2 |
| Calculation type: | Single point Structure |
| Method(s): | RwB97XD - Grimme-D2 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Full point group
| Full point group | C1 | NOp | 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM |
| Atomic radii | SMD-Coulomb. |
| Solvent | Toluene |
| Eps= 2.374100 | |
| Eps(inf)= 2.238315 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -5534.79173577 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -5534.7917358 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 4.6058 | 3.2340 | 1.0454 | 5.7241 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -323.2009 | -307.3394 | -332.5547 | 28.1926 | -15.7764 | 16.6598 |
Report data
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