GENERAL INFO
| Title: | /1_iodo_2_6_diphenylbenzene 1_iodo_2_6_diphenylbenzene_sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/501265 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Murphy, John: Robertson, Craig: Tyerman, Seb: Nelson, David |
| Formula: | C18H13I |
| 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: | -991.399741737 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -991.3997417 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.7275 | -1.2732 | -0.0676 | 1.4680 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -118.3337 | -129.0769 | -125.7250 | 5.4993 | -2.8138 | 4.8195 |
Report data
This HTML file
