Title: | /reaction_profiles/PC6H4CF33 NiBrdppfPC6H4CF33+rad_oss |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/29516 |
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: | -9697.57434413 | Eh |
Energy | Value | Units |
---|---|---|
HF | -9697.5743441 | Eh |
X | Y | Z | Total |
---|---|---|---|
8.1304 | -2.0142 | -1.8721 | 8.5828 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-511.3669 | -508.8960 | -503.4035 | 21.4765 | -19.6131 | -2.1047 |