Title: | TS-c6-c7 |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/8973 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Funes-Ardoiz, Ignacio |
Formula: | C 40 H 46 N 4 Ni 1 |
Calculation type: | Single point Structure |
Method(s): | ONIOM wB97XD UFF - Grimme-D2 |
Charge / Multiplicity: | 0 1 0 1 0 1 |
Model: | PCM (using non-symmetric T matrix) |
Atomic radii | SMD-Coulomb. |
Solvent | 1,4-Dioxane |
Eps= 2.209900 | |
Eps(inf)= 2.023222 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1468.37165481 | Eh |
low model | 2.253376063268 | Eh |
high model | -1468.371654811599 | Eh |
low real | 2.256434917954 | Eh |
Oniom : Extrapolated energy | -1468.368595956912 | Eh |
Energy | Value | Units |
---|---|---|
HF | 2.2533761 | Eh |
X | Y | Z | Total |
---|---|---|---|
-1.2634 | 6.3356 | -1.3539 | 6.6007 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-179.7315 | -202.4902 | -170.6394 | -15.4962 | 5.5959 | 1.4819 |