GENERAL INFO
| Title: | /Ni_dppf_alkyl/PhCH2CH2Br_radanion G16_SP_BB_Benzene |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/27062 |
| Program: | Gaussian 16 AM64L-G16RevA.03 |
| Author: | Nelson, David |
| Formula: | C8H9Br |
| Calculation type: | Single point Structure |
| Method(s): | UB3LYP - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | -1 2 |
Polarizable Continuum Model (PCM)
| Model: | PCM |
| Atomic radii | SMD-Coulomb. |
| Solvent | Benzene |
| Eps= 2.270600 | |
| Eps(inf)= 2.253301 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2884.60504268 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2884.6050427 | Eh |
Spin
S^2
S**2 before annihilation = 0.7538Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -12.0383 | 4.2905 | -1.7223 | 12.8956 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -112.9825 | -78.9141 | -78.4023 | 15.6730 | -4.1635 | 1.6671 |
Report data
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