GENERAL INFO
| Title: | /Me_radical_addn/mXylene+Me-rad_product_5pos mXylene+Me-rad_product_5pos_tzvp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/305766 |
| 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: | -350.403857555 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -350.4038576 | Eh |
Spin
S^2
S**2 before annihilation = 0.7912Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.0811 | 0.0000 | 0.0034 | 0.0812 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -52.7919 | -53.8420 | -60.0435 | 0.0428 | -0.2880 | 0.0183 |
Report data
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