Title: | TS19t-20tOAc |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/9955 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Funes-Ardoiz, Ignacio |
Formula: | C 20 H 19 Cl 1 N 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: | -1607.95906336 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1607.9590634 | Eh |
X | Y | Z | Total |
---|---|---|---|
-4.4252 | 3.9647 | 0.6582 | 5.9779 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-103.7437 | -155.2154 | -173.1036 | -32.0374 | -9.1255 | -14.6836 |