GENERAL INFO
| Title: | /1_iodo_m_xylene 1_iodo_m_xylene_sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/501220 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Murphy, John: Robertson, Craig: Tyerman, Seb: Nelson, David |
| Formula: | C8H9I |
| Calculation type: | Single point Structure |
| Method(s): | nosymm m062x - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Polarizable Continuum Model (PCM)
| Model: | C-PCM |
| Atomic radii | UFF |
| Solvent | Benzene |
| Eps= 2.270600 | |
| Eps(inf)= 2.253301 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -607.911383664 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -607.9113837 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.7463 | -1.2919 | -0.0460 | 1.4927 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -72.1302 | -77.4153 | -78.8528 | -6.2745 | 0.0893 | -0.0218 |
Report data
This HTML file
