Title: | 8 |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/9182 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Funes-Ardoiz, Ignacio |
Formula: | C 16 H 19 Cl 2 Cu 2 O 8 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: | -2646.35032480 | Eh |
Energy | Value | Units |
---|---|---|
HF | -2646.3503248 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.5239 | 2.5109 | -0.0864 | 2.5664 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-213.5204 | -158.9973 | -204.4562 | -10.6324 | -5.1585 | 8.2673 |