GENERAL INFO
| Title: | /Toluene TS_H_abstraction_Toluene |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/6307 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Funes-Ardoiz, Ignacio |
| Formula: | C 13 H 13 |
| Calculation type: | Single point Structure |
| Method(s): | UB3LYP - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 2 |
Polarizable Continuum Model (PCM)
| Model: | PCM (using non-symmetric T matrix) |
| Atomic radii | SMD-Coulomb. |
| Solvent | Toluene |
| Eps= 2.374100 | |
| Eps(inf)= 2.238315 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -503.285594423 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -503.2855944 | Eh |
Spin
S^2
S**2 before annihilation = 0.7618Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.2149 | -0.0657 | 0.0628 | 0.2334 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -79.0793 | -75.5992 | -72.5571 | -0.0491 | -0.1119 | -3.4592 |
Report data
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