GENERAL INFO
| Title: | SP_obn_an_m2b_MeButa |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/93109 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | García-Padilla, Eduardo |
| Formula: | C10H17O3 |
| 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: | -617.285274732 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -617.2852747 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 1.4211 | 8.7208 | 3.0680 | 9.3533 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -90.0683 | -115.2948 | -93.5305 | 0.5584 | 5.7534 | -7.1213 |
Report data
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