GENERAL INFO
| Title: | /phenyl_attack_iodobenzene phenyl_attack_iodobenzene_product_sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/486151 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Murphy, John: Tuttle, Tell: Robertson, Craig: Nelson, David: Clark, Kenneth: Tyerman, Seb: Stewart, Alexander: Evans, Laura: Kennedy, Alan: Kolodziejczak, Krystian |
| Formula: | C12H10I |
| Calculation type: | Single point Structure |
| Method(s): | UM062X - 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: | -760.933402752 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -760.9334028 | Eh |
Spin
S^2
S**2 before annihilation = 0.7572Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.8265 | 0.1291 | 1.0132 | 1.3139 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -95.6206 | -88.0298 | -93.9285 | -1.0711 | -5.7411 | -3.0863 |
Report data
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