GENERAL INFO
| Title: | SP_SM14 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/87897 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | García-Padilla, Eduardo |
| Formula: | C2H8O2 |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM (using non-symmetric T matrix) |
| Atomic radii | UFF |
| Solvent | Dichloromethane |
| Eps= 8.930000 | |
| Eps(inf)= 2.028346 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -231.550869474 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -231.5508695 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -1.1189 | -0.8424 | 2.9941 | 3.3055 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -29.9470 | -26.1744 | -21.4711 | 1.5918 | 5.3003 | 1.4915 |
Report data
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