GENERAL INFO
| Title: | SP_flobn_meoh_PMMA |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/93124 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | García-Padilla, Eduardo |
| Formula: | C29H28O2 |
| Calculation type: | Single point Structure |
| Method(s): | b3lyp - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 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: | -1272.80519150 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1272.8051915 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.6564 | -0.0886 | 2.0951 | 2.1973 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -168.7689 | -168.5809 | -179.7087 | 6.4048 | 1.1013 | 6.4366 |
Report data
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