GENERAL INFO
| Title: | SP_obn_an_m2_PMMA |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/93099 |
| 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 | PMMA |
| Eps= 3.900000 | |
| Eps(inf)= 2.222000 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -617.278899828 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -617.2788998 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.6858 | 10.6809 | 5.9699 | 12.2553 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -96.2928 | -123.0480 | -94.2462 | 4.6527 | 2.5764 | -13.5437 |
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