Title: | /reaction_profiles/FcPPh2 NidppfFcPPh2_HATS_triplet |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/29499 |
Program: | Gaussian 16 AM64L-G16RevA.03 |
Author: | Nelson, David |
Formula: | C64H56BrFe2NiP3 |
Calculation type: | Single point Structure |
Method(s): | UM06 |
Charge / Multiplicity: | 0 3 |
Model: | PCM |
Atomic radii | SMD-Coulomb. |
Solvent | Benzene |
Eps= 2.270600 | |
Eps(inf)= 2.253301 |
Energy | Value | Units |
---|---|---|
SCF Done: | -10104.8498426 | Eh |
Energy | Value | Units |
---|---|---|
HF | -10104.8501926 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.3583 | -2.6675 | -8.5787 | 8.9910 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-439.9760 | -459.8492 | -464.9915 | -4.6917 | -8.1913 | -18.7888 |