Title: | /Ni_dppf_alkyl/PhCH2CH2Cl G16_SP_Benzene_BB_as_radanion |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/27090 |
Program: | Gaussian 16 AM64L-G16RevA.03 |
Author: | Nelson, David |
Formula: | C8H9Cl |
Calculation type: | Single point Structure |
Method(s): | UB3LYP - Grimme-D3 |
Charge / Multiplicity: | -1 2 |
Model: | PCM |
Atomic radii | SMD-Coulomb. |
Solvent | Benzene |
Eps= 2.270600 | |
Eps(inf)= 2.253301 |
Energy | Value | Units |
---|---|---|
SCF Done: | -770.610967261 | Eh |
Energy | Value | Units |
---|---|---|
HF | -770.6109673 | Eh |
X | Y | Z | Total |
---|---|---|---|
6.4235 | -3.7026 | -0.5876 | 7.4374 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-86.0994 | -91.9874 | -73.8832 | 14.9241 | -2.2109 | 4.7837 |