Title: | 1 |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/8996 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Funes-Ardoiz, Ignacio |
Formula: | C 43 H 52 N 2 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: | -1476.85366829 | Eh |
low model | 0.367661513557 | Eh |
high model | -1476.853668287104 | Eh |
low real | 0.378371317189 | Eh |
Oniom : Extrapolated energy | -1476.842958483473 | Eh |
Energy | Value | Units |
---|---|---|
HF | 0.3676615 | Eh |
X | Y | Z | Total |
---|---|---|---|
-1.8145 | 7.2831 | -1.1415 | 7.5920 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-200.5016 | -207.2703 | -177.0063 | -11.1372 | -0.4875 | 2.9790 |