GENERAL INFO
| Title: | TS(A1-A2) |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/4031 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | vila, jordi |
| Formula: | C31H41BrN3O2RhS2 |
| 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: | -5001.62926200 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -5001.629262 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 7.0269 | -2.3982 | -2.0936 | 7.7144 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -255.2173 | -246.8588 | -290.8292 | -17.4356 | 15.4771 | 1.7790 |
Report data
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