GENERAL INFO
| Title: | /benzyne_attack_iodobenzene benzyne_attack_iodobenzene_ts_sp-s |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/486142 |
| 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: | C12H9I |
| Calculation type: | Single point Structure |
| Method(s): | UM062X - 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: | -760.143545044 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -760.143545 | Eh |
Spin
S^2
S**2 before annihilation = 1.0332Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.3811 | -0.7084 | 1.8542 | 2.0212 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -94.9881 | -104.3259 | -81.8062 | -3.4858 | -5.7280 | 1.5781 |
Report data
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