Title: | 7 |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/9214 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Funes-Ardoiz, Ignacio |
Formula: | C 18 H 23 Cl 2 Cu 2 O 10 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: | -2875.38043431 | Eh |
Energy | Value | Units |
---|---|---|
HF | -2875.3804343 | Eh |
X | Y | Z | Total |
---|---|---|---|
-4.0150 | 0.0405 | -0.4349 | 4.0387 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-236.8976 | -190.8250 | -231.4121 | -27.9720 | -15.0897 | -15.2327 |