Title: | sp_radical_CF3 |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/97572 |
Program: | Gaussian 16 AM64L-G16RevA.03 |
Author: | Rocha Guimaraes, Ana Beatriz |
Formula: | CF3 |
Calculation type: | Single point Structure |
Method(s): | UB3LYP - Grimme-D3(BJ) |
Charge / Multiplicity: | 0 2 |
Full point group | C1 | NOp | 1 |
Model: | PCM |
Atomic radii | SMD-Coulomb. |
Solvent | DiChloroEthane |
Eps= 10.125000 | |
Eps(inf)= 2.087447 |
Energy | Value | Units |
---|---|---|
SCF Done: | -337.715624859 | Eh |
Energy | Value | Units |
---|---|---|
HF | -337.7156249 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.0001 | -0.0026 | 0.3078 | 0.3078 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-21.0549 | -21.0555 | -19.5794 | 0.0007 | -0.0001 | -0.0000 |