Title: | c7p |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/8993 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Funes-Ardoiz, Ignacio |
Formula: | C 48 H 54 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: | -1778.02336460 | Eh |
low model | 0.406620167149 | Eh |
high model | -1778.023364595012 | Eh |
low real | 0.419870357172 | Eh |
Oniom : Extrapolated energy | -1778.010114404989 | Eh |
Energy | Value | Units |
---|---|---|
HF | 0.4066202 | Eh |
X | Y | Z | Total |
---|---|---|---|
2.6052 | 13.8560 | 0.4730 | 14.1068 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-249.9900 | -272.6599 | -208.3339 | -34.8415 | 5.9000 | -2.7805 |