GENERAL INFO
| Title: | SP_ar2dmnome_rad_PMMA |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/93317 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | García-Padilla, Eduardo |
| Formula: | C16H18NO |
| Calculation type: | Single point Structure |
| Method(s): | b3lyp - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 2 |
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: | -750.701995519 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -750.7019955 | Eh |
Spin
S^2
S**2 before annihilation = 0.7776Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.7583 | 2.4484 | 0.0046 | 2.5631 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -115.0209 | -62.8152 | -101.3254 | 4.1401 | -0.6550 | -9.5241 |
Report data
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