Title: | c8 |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/9002 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Funes-Ardoiz, Ignacio |
Formula: | C40H48ClN3Ni |
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: | -1875.08561351 | Eh |
low model | 0.282488075777 | Eh |
high model | -1875.085613512285 | Eh |
low real | 0.289487832328 | Eh |
Oniom : Extrapolated energy | -1875.078613755734 | Eh |
Energy | Value | Units |
---|---|---|
HF | 0.2824881 | Eh |
X | Y | Z | Total |
---|---|---|---|
-1.7764 | 7.4151 | 9.4035 | 12.1064 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-183.2330 | -193.0315 | -197.9682 | 12.3051 | 2.3083 | -21.7463 |