GENERAL INFO
| Title: | /Me_radical_addn/2iodomxylene+Me_rad_TS_5pos 2iodomxylene+Me_rad_TS_5pos_tzvp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/305760 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Nelson, David |
| Formula: | C9H12I |
| 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: | -646.756325366 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -646.7563254 | Eh |
Spin
S^2
S**2 before annihilation = 0.7879Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 1.6661 | -0.0031 | -0.2597 | 1.6862 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -81.7328 | -77.2214 | -87.7517 | 0.8644 | -1.3996 | -0.1526 |
Report data
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