GENERAL INFO
| Title: | SP_pm4Cb1 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/67438 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | García-Padilla, Eduardo |
| Formula: | C4H17O4 |
| Calculation type: | Single point Structure |
| Method(s): | b3lyp nosymm - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 1 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: | -463.550296177 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -463.5502962 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -3.6898 | -0.1787 | 0.7611 | 3.7717 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -48.0439 | -41.1408 | -22.8761 | -0.1086 | -0.0934 | -4.4362 |
Report data
This HTML file
