GENERAL INFO
| Title: | /side_reactions sp_ts_formation_propanediol |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/103280 |
| Program: | Gaussian 16 AM64L-G16RevA.03 |
| Author: | Rocha Guimaraes, Ana Beatriz |
| Formula: | C3H2F6O2 |
| Calculation type: | Single point Structure |
| Method(s): | UB3LYP - Grimme-D3(BJ) |
MOLECULAR INFO
| Charge / Multiplicity: | 1 2 |
Full point group
| Full point group | C1 | NOp | 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM |
| Atomic radii | SMD-Coulomb. |
| Solvent | DiChloroEthane |
| Eps= 10.125000 | |
| Eps(inf)= 2.087447 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -865.080041963 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -865.080042 | Eh |
Spin
S^2
S**2 before annihilation = 0.7547Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.1514 | 6.1516 | -2.0946 | 6.5002 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -52.2635 | -42.8565 | -49.9732 | 1.7293 | 5.2713 | -1.0959 |
Report data
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