GENERAL INFO
| Title: | SP_obn_an_m1_MeButa |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/93113 |
| 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 | MethylButanoate |
| Eps= 5.560700 | |
| Eps(inf)= 1.925989 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -501.492030486 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -501.4920305 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.9767 | 11.7175 | 5.8075 | 13.1141 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -76.4339 | -108.5144 | -82.1493 | -1.0873 | 4.5092 | -13.1698 |
Report data
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