Title: | c6_T |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/8986 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Funes-Ardoiz, Ignacio |
Formula: | C40H46N4Ni |
Calculation type: | Single point Structure |
Method(s): | ONIOM wB97XD UFF - Grimme-D2 |
Charge / Multiplicity: | 0 3 0 3 0 3 |
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: | -1468.40409295 | Eh |
low model | 0.310908810976 | Eh |
high model | -1468.404092953352 | Eh |
low real | 0.316204675033 | Eh |
Oniom : Extrapolated energy | -1468.398797089295 | Eh |
Energy | Value | Units |
---|---|---|
HF | 0.3109088 | Eh |
X | Y | Z | Total |
---|---|---|---|
-1.7066 | 9.3538 | 1.9376 | 9.7036 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-187.1621 | -204.6369 | -169.2038 | -10.0080 | 11.5853 | -14.2322 |