GENERAL INFO
| Title: | SP_iPrOH |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/67248 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | García-Padilla, Eduardo |
| Formula: | C3H8O |
| Calculation type: | Single point Structure |
| Method(s): | b3lyp nosymm - 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: | -194.435489734 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -194.4354897 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -1.1582 | 0.7573 | -1.7059 | 2.1966 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -25.4215 | -22.4189 | -29.5844 | -2.5152 | 0.3750 | -0.5026 |
Report data
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