Title: | /reaction_profiles/FcPPh2 NiBrdppfFcPPh2+rad_oss |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/29496 |
Program: | Gaussian 16 AM64L-G16RevA.03 |
Author: | Nelson, David |
Formula: | C64H56BrFe2NiP3 |
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: | -10104.8883258 | Eh |
Energy | Value | Units |
---|---|---|
HF | -10104.8883258 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.7895 | -1.9403 | -7.7967 | 8.0732 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-442.1465 | -455.3126 | -456.3474 | -1.1596 | 9.1285 | -9.6215 |