Title: | 18t |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/9944 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Funes-Ardoiz, Ignacio |
Formula: | C 8 H 10 Cl 1 O 3 Ru 1 |
Calculation type: | Single point Structure |
Method(s): | UB97D - Grimme-D2 |
Charge / Multiplicity: | 0 2 |
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: | -1090.74468718 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1090.7446872 | Eh |
X | Y | Z | Total |
---|---|---|---|
-2.0980 | 6.9568 | -8.0615 | 10.8529 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-75.7467 | -96.0750 | -75.3524 | -28.3213 | 26.8980 | -8.1746 |