Title: | 4t |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/9971 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Funes-Ardoiz, Ignacio |
Formula: | C 18 H 17 Cu 2 N 1 O 6 |
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: | -1595.31391062 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1595.3139106 | Eh |
X | Y | Z | Total |
---|---|---|---|
3.4097 | 2.8239 | -0.9561 | 4.5293 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-159.3754 | -142.2909 | -171.3282 | 3.0388 | -6.1098 | -0.3542 |