GENERAL INFO
| Title: | TS(A4A5)trans |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/3998 |
| 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: | -5534.84237856 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -5534.8423786 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -9.8740 | 5.3157 | 3.7619 | 11.8281 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -268.6815 | -361.5162 | -321.2621 | 8.2360 | 0.0439 | 1.6614 |
Report data
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