Title: | 10 |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/9227 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Funes-Ardoiz, Ignacio |
Formula: | C 25 H 27 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: | -2993.91498325 | Eh |
Energy | Value | Units |
---|---|---|
HF | -2993.9149833 | Eh |
X | Y | Z | Total |
---|---|---|---|
7.8129 | 4.2348 | -7.0146 | 11.3216 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-284.3443 | -236.7759 | -236.3097 | 21.7943 | 1.4852 | -53.2305 |