GENERAL INFO
| Title: | /Mechanisms/Reactants/Glycidol/Density Density |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/8052 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | González Fabra, Joan |
| Formula: | C 3 H 6 O 2 |
| Calculation type: | Single point Structure |
| Method(s): | RwB97XD - Grimme-D2 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM (using non-symmetric T matrix) |
| Atomic radii | SMD-Coulomb. |
| Solvent | Butanone |
| Eps= 18.246000 | |
| Eps(inf)= 1.901089 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -268.320420768 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -268.3204208 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 1.5310 | -0.8639 | 1.2268 | 2.1437 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -25.7610 | -42.6515 | -20.1511 | 11.7156 | 13.4275 | 8.3349 |
Report data
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