GENERAL INFO
| Title: | SP_obn_an_m1_MeProp |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/93112 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | García-Padilla, Eduardo |
| Formula: | C9H13O2 |
| Calculation type: | Single point Structure |
| Method(s): | b3lyp - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | -1 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM (using non-symmetric T matrix) |
| Atomic radii | UFF |
| Solvent | MethylPropanoate |
| Eps= 6.077700 | |
| Eps(inf)= 1.897506 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -501.493617702 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -501.4936177 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.9786 | 11.7783 | 5.8574 | 13.1908 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -76.3510 | -108.4583 | -82.1732 | -1.0870 | 4.5126 | -13.2591 |
Report data
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