Title: | CuOAcClH2O_dimer |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/9232 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Funes-Ardoiz, Ignacio |
Formula: | C 4 H 10 Cl 2 Cu 2 O 6 |
Calculation type: | Single point Structure |
Method(s): | UB97D - Grimme-D2 |
Charge / Multiplicity: | 0 3 |
Model: | PCM (using non-symmetric T matrix) |
Atomic radii | SMD-Coulomb. |
Solvent | o-Xylene |
Eps= 2.545400 | |
Eps(inf)= 2.266530 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1923.66485699 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1923.664857 | Eh |
X | Y | Z | Total |
---|---|---|---|
1.0720 | -2.3401 | -0.9565 | 2.7459 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-110.7652 | -102.8027 | -119.7270 | 2.9413 | 1.9618 | 9.4512 |