GENERAL INFO
| Title: | /Ni_dppf_alkyl_solv_opt/PhCH2CH2Br_radanion G16_SP_BB_Benzene |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/27045 |
| 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: | -2884.60488602 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2884.604886 | Eh |
Spin
S^2
S**2 before annihilation = 0.7538Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 10.4949 | 16.4108 | 0.6857 | 19.4918 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -95.5337 | -140.3965 | -77.9925 | -37.2900 | -2.3232 | -3.8032 |
Report data
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