Title: | TS-c5-Cl |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/8975 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Funes-Ardoiz, Ignacio |
Formula: | C 40 H 46 Cl 1 N 4 Ni 1 |
Calculation type: | Single point Structure |
Method(s): | ONIOM wB97XD UFF - Grimme-D2 |
Charge / Multiplicity: | -1 1 -1 1 -1 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: | -1928.72206679 | Eh |
low model | 5.603460148998 | Eh |
high model | -1928.722066794200 | Eh |
low real | 5.612621837381 | Eh |
Oniom : Extrapolated energy | -1928.712905105817 | Eh |
Energy | Value | Units |
---|---|---|
HF | 5.6034601 | Eh |
X | Y | Z | Total |
---|---|---|---|
4.8563 | 10.1737 | -7.1027 | 13.3242 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-243.8249 | -235.8940 | -210.8676 | -22.7942 | 20.6796 | 10.8001 |