GENERAL INFO
| Title: | /2_6_diphenyl_radical/1_iodo_2_6_diphenylbenzene XAT 2_6_diphenylphenyl_rad_mterPhI_Iabs_sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/501232 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Murphy, John: Robertson, Craig: Tyerman, Seb: Nelson, David |
| Formula: | C36H26I |
| Calculation type: | Single point Structure |
| Method(s): | nosymm m062x - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 2 |
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: | -1685.09045611 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1685.0904561 | Eh |
Spin
S^2
S**2 before annihilation = 0.7765Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.2184 | 0.4649 | 0.3917 | 0.6460 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -221.0118 | -215.3121 | -219.5840 | 4.2210 | -0.4041 | -6.4307 |
Report data
This HTML file
