Title: | /reaction_profiles/PC6H4CF33 NidppfPC6H4CF33_HATS_oss |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/29518 |
Program: | Gaussian 16 AM64L-G16RevA.03 |
Author: | Nelson, David |
Formula: | C63H49BrF9FeNiP3 |
Calculation type: | Single point Structure |
Method(s): | UM06 |
Charge / Multiplicity: | 0 1 |
Model: | PCM |
Atomic radii | SMD-Coulomb. |
Solvent | Benzene |
Eps= 2.270600 | |
Eps(inf)= 2.253301 |
Energy | Value | Units |
---|---|---|
SCF Done: | -9697.56547902 | Eh |
Energy | Value | Units |
---|---|---|
HF | -9697.565479 | Eh |
X | Y | Z | Total |
---|---|---|---|
2.8803 | 3.9141 | -0.3204 | 4.8702 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-503.8681 | -488.8569 | -510.9470 | -3.5986 | -17.3193 | 0.3322 |