GENERAL INFO
| Title: | TS(3Bexo)-ost |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/3568 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | vila, jordi |
| Formula: | C30H40O8 |
| Calculation type: | Single point Structure |
| Method(s): | UB3LYP - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 3 |
Full point group
| Full point group | C1 | NOp | 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM |
| Atomic radii | SMD-Coulomb. |
| Solvent | Generic |
| Eps= 7.790000 | |
| Eps(inf)= 1.408500 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1769.65003738 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1769.6500374 | Eh |
Spin
S^2
S**2 before annihilation = 2.0425Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.3643 | -2.3528 | 6.5932 | 7.0099 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -233.1085 | -215.2458 | -225.8362 | 18.5285 | 10.0079 | 0.3775 |
Report data
This HTML file
