GENERAL INFO
| Title: | SP_obn_an_m2b_PMMA |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/93107 |
| 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: | -617.278245069 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -617.2782451 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 1.3608 | 8.4991 | 2.9640 | 9.1034 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -91.0886 | -115.9718 | -93.5511 | 0.2817 | 5.9565 | -7.4178 |
Report data
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