GENERAL INFO
| Title: | TS(1Bexo)-ost |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/3576 |
| 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: | -1769.66383335 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1769.6638334 | Eh |
Spin
S^2
S**2 before annihilation = 2.0458Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 6.1282 | 1.3729 | -0.4571 | 6.2967 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -199.4740 | -227.6494 | -222.4263 | -20.0005 | 16.0579 | -2.4741 |
Report data
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