Title: | IPhOTFAradical |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/68707 |
Program: | Gaussian 16 AM64L-G16RevA.03 |
Author: | Xie, Jiale |
Formula: | C8H5F3IO2 |
Calculation type: | Single point Structure |
Method(s): | UM06 - Grimme-D3 |
Charge / Multiplicity: | 0 2 |
Model: | PCM |
Atomic radii | SMD-Coulomb. |
Solvent | HFIP |
Eps= 16.700000 | |
Eps(inf)= 1.625625 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1055.50074589 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1055.5007459 | Eh |
X | Y | Z | Total |
---|---|---|---|
7.9794 | 6.5080 | 0.5129 | 10.3096 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-126.9911 | -85.2893 | -90.4435 | -6.5492 | -1.5786 | 1.1249 |