Title: | 13 |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/9226 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Funes-Ardoiz, Ignacio |
Formula: | C 9 H 15 Cl 2 Cu 2 O 6 Rh 1 |
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: | -2226.89862742 | Eh |
Energy | Value | Units |
---|---|---|
HF | -2226.8986274 | Eh |
X | Y | Z | Total |
---|---|---|---|
1.8186 | 6.8553 | -2.6638 | 7.5762 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-136.6795 | -179.9074 | -185.4363 | 22.2005 | -2.6736 | 25.6886 |