GENERAL INFO
| Title: | sp_radical_intermediate_Cl_4-phenyl-1-butene |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/97587 |
| Program: | Gaussian 16 AM64L-G16RevA.03 |
| Author: | Rocha Guimaraes, Ana Beatriz |
| Formula: | C10H12Cl |
| Calculation type: | Single point Structure |
| Method(s): | UB3LYP - Grimme-D3(BJ) |
MOLECULAR INFO
| Charge / Multiplicity: | 0 2 |
Full point group
| Full point group | C1 | NOp | 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM |
| Atomic radii | SMD-Coulomb. |
| Solvent | Acetonitrile |
| Eps= 35.688000 | |
| Eps(inf)= 1.806874 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -848.677920556 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -848.6779206 | Eh |
Spin
S^2
S**2 before annihilation = 0.7557Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.6279 | -2.6851 | 1.7091 | 3.2442 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -75.4967 | -70.0625 | -75.8275 | -7.4876 | 4.6683 | 3.7094 |
Report data
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