GENERAL INFO
| Title: | CO_2CH3 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/446159 |
| Program: | Gaussian 16 EM64L-G16RevB.01 |
| Author: | Jesus, Jover |
| Formula: | C3H6O |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM |
| Atomic radii | SMD-Coulomb. |
| Solvent | 1,4-Dioxane |
| Eps= 2.209900 | |
| Eps(inf)= 2.023222 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -193.251592916 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -193.2515929 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -1.9248 | 2.6071 | 1.3151 | 3.4973 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -43.7282 | -33.9158 | -19.7782 | 17.0103 | 3.8388 | 1.9536 |
Report data
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