GENERAL INFO
| Title: | /side_reactions sp_²R4a |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/103292 |
| Program: | Gaussian 16 AM64L-G16RevA.03 |
| Author: | Rocha Guimaraes, Ana Beatriz |
| Formula: | C3HF6O |
| Calculation type: | Single point Structure |
| Method(s): | UB3LYP - Grimme-D3(BJ) |
MOLECULAR INFO
| Charge / Multiplicity: | 0 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: | -789.519833697 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -789.5198337 | Eh |
Spin
S^2
S**2 before annihilation = 0.7537Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 1.8758 | 2.4663 | -0.2551 | 3.1091 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -56.2655 | -49.6138 | -54.2482 | 4.4948 | -0.0221 | -0.2153 |
Report data
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