Title: | 6 |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/9233 |
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: | -2875.39321833 | Eh |
Energy | Value | Units |
---|---|---|
HF | -2875.3932183 | Eh |
X | Y | Z | Total |
---|---|---|---|
-4.2569 | -5.9648 | -4.6376 | 8.6723 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-152.0265 | -237.9739 | -250.2630 | 39.7286 | -4.6996 | -22.2444 |