GENERAL INFO
| Title: | Product-trans |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/3992 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | vila, jordi |
| Formula: | C21H23NO6S |
| 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: | -1718.37130663 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1718.3713066 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -5.2251 | 3.6903 | 1.4054 | 6.5494 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -181.0489 | -174.9324 | -167.7351 | 29.5583 | -17.7845 | 8.1112 |
Report data
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