Title: | 8t |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/9952 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Funes-Ardoiz, Ignacio |
Formula: | C 38 H 36 Cl 2 Cu 2 N 2 O 9 Ru 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 | DiPhenylEther |
Eps= 3.730000 | |
Eps(inf)= 2.492294 |
Energy | Value | Units |
---|---|---|
SCF Done: | -3663.59804561 | Eh |
Energy | Value | Units |
---|---|---|
HF | -3663.5980456 | Eh |
X | Y | Z | Total |
---|---|---|---|
-2.5814 | 5.4850 | 1.3913 | 6.2197 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-282.7310 | -293.6672 | -353.2564 | -19.9934 | -45.0287 | 30.3217 |