GENERAL INFO
| Title: | pivalic-acid |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/66034 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Díaz-Ruiz, Marina |
| Formula: | C5H10O2 |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM (using non-symmetric T matrix) |
| Atomic radii | SMD-Coulomb. |
| Solvent | Acetonitrile |
| Eps= 35.688000 | |
| Eps(inf)= 1.806874 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -347.186453738 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -347.1864537 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.9370 | 1.8456 | 0.0001 | 2.0698 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -39.6242 | -48.8473 | -43.1537 | 4.5799 | 0.0000 | -0.0003 |
Report data
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