GENERAL INFO
| Title: | /Me_radical_addn/2iodomxylene 2iodomxylene_tzvp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/305764 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Nelson, David |
| Formula: | C8H9I |
| Calculation type: | Single point Structure |
| Method(s): | RMN15 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
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: | -606.981159418 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -606.9811594 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.5998 | 1.0379 | -0.0358 | 1.1993 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -65.4367 | -69.5164 | -79.6846 | 2.6473 | -0.3217 | -0.1796 |
Report data
This HTML file
