Title: | /Ni_dppf_alkyl_solv_opt/PhCH2CH2I_radanion G16_SP_BB_Benzene |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/27047 |
Program: | Gaussian 16 AM64L-G16RevA.03 |
Author: | Nelson, David |
Formula: | C8H9I |
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: | -321.852048914 | Eh |
Energy | Value | Units |
---|---|---|
HF | -321.8520489 | Eh |
X | Y | Z | Total |
---|---|---|---|
10.7172 | 17.9671 | 0.7867 | 20.9355 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-98.1089 | -156.3199 | -80.2129 | -43.8289 | -2.3235 | -5.1451 |