Title: | c3 |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/9006 |
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: | -1875.07453551 | Eh |
low model | 2.575510638518 | Eh |
high model | -1875.074535505008 | Eh |
low real | 2.584777651855 | Eh |
Oniom : Extrapolated energy | -1875.065268491672 | Eh |
Energy | Value | Units |
---|---|---|
HF | 2.5755106 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.4221 | 6.3896 | 2.1544 | 6.7562 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-197.6117 | -198.5721 | -184.4492 | -8.7958 | -7.6892 | -3.6909 |