GENERAL INFO
| Title: | TS(A1_PP-A2) |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/4025 |
| 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: | -5534.74797218 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -5534.7479722 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 5.5556 | 2.7626 | 1.8490 | 6.4742 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -315.4291 | -313.3225 | -335.4070 | 22.0261 | -5.6496 | 10.1756 |
Report data
This HTML file
