GENERAL INFO
| Title: | SP_obn_an_MeButa |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/93098 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | García-Padilla, Eduardo |
| Formula: | C8H9O |
| 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: | -385.694468844 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -385.6944688 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 4.3808 | 13.1050 | -0.9424 | 13.8499 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -62.4230 | -100.8172 | -61.9453 | -14.7222 | 1.8587 | 2.4828 |
Report data
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