GENERAL INFO
| Title: | /Me_radical_addn/mXylene+Me-rad_TS2pos mXylene+Me-rad_TS2pos_tzvp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/305776 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Nelson, David |
| Formula: | C9H13 |
| Calculation type: | Single point Structure |
| Method(s): | UMN15 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 2 |
Polarizable Continuum Model (PCM)
| Model: | PCM |
| Atomic radii | SMD-Coulomb. |
| Solvent | Benzene |
| Eps= 2.270600 | |
| Eps(inf)= 2.253301 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -350.365899976 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -350.3659 | Eh |
Spin
S^2
S**2 before annihilation = 0.7873Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.3290 | 0.5692 | -0.3119 | 0.7277 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -53.3212 | -51.9264 | -61.5751 | 0.5454 | 0.9258 | -2.6239 |
Report data
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