Title: | sp_ts_CF3_addition_to_phenyl_ring_4-phenyl-1-butene |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/97598 |
Program: | Gaussian 16 AM64L-G16RevA.03 |
Author: | Rocha Guimaraes, Ana Beatriz |
Formula: | C11H12F3 |
Calculation type: | Single point Structure |
Method(s): | UB3LYP - Grimme-D3(BJ) |
Charge / Multiplicity: | 0 2 |
Model: | PCM |
Atomic radii | SMD-Coulomb. |
Solvent | Acetonitrile |
Eps= 35.688000 | |
Eps(inf)= 1.806874 |
Energy | Value | Units |
---|---|---|
SCF Done: | -726.186180973 | Eh |
Energy | Value | Units |
---|---|---|
HF | -726.186181 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.8675 | 1.8079 | -0.8898 | 2.1938 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-77.1168 | -89.4777 | -82.3311 | 0.1883 | 0.1016 | 9.1225 |