Title: | c2 |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/9000 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Funes-Ardoiz, Ignacio |
Formula: | C 40 H 48 Cl 1 N 3 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: | -1875.09108798 | Eh |
low model | 4.194665795665 | Eh |
high model | -1875.091087981870 | Eh |
low real | 4.203235808559 | Eh |
Oniom : Extrapolated energy | -1875.082517968976 | Eh |
Energy | Value | Units |
---|---|---|
HF | 4.1946658 | Eh |
X | Y | Z | Total |
---|---|---|---|
-5.4667 | 4.3973 | -1.7442 | 7.2293 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-171.7932 | -198.9591 | -182.4042 | 12.9611 | 3.3191 | 15.0507 |