GENERAL INFO
| Title: | A-1a |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/68731 |
| Program: | Gaussian 16 AM64L-G16RevA.03 |
| Author: | Xie, Jiale |
| Formula: | C20H27NO3S |
| Calculation type: | Single point Structure |
| Method(s): | UM06 - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 1 2 |
Polarizable Continuum Model (PCM)
| Model: | PCM |
| Atomic radii | SMD-Coulomb. |
| Solvent | HFIP |
| Eps= 16.700000 | |
| Eps(inf)= 1.625625 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1456.48044494 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1456.4804449 | Eh |
Spin
S^2
S**2 before annihilation = 0.7613Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 21.4430 | 7.6915 | 0.6861 | 22.7910 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -67.2593 | -151.2114 | -141.7624 | -15.5930 | 14.5156 | -1.1067 |
Report data
This HTML file
