Title: | 3_P1 |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/5128 |
Program: | Gaussian 16 ES64L-G16RevC.01 |
Author: | Borowski, Tomasz |
Formula: | C25H18Cl2CuN2O8 |
Calculation type: | Single point Structure |
Method(s): | UB3LYP - Grimme-D3(BJ) |
Charge / Multiplicity: | 0 2 |
Full point group | C1 | NOp | 1 |
Model: | PCM |
Atomic radii | UFF |
Solvent | Acetonitrile |
Eps= 35.688000 | |
Eps(inf)= 1.806874 |
Energy | Value | Units |
---|---|---|
SCF Done: | -4236.31465844 | Eh |
Energy | Value | Units |
---|---|---|
HF | -4236.3146584 | Eh |
X | Y | Z | Total |
---|---|---|---|
15.5063 | 3.5258 | -7.2829 | 17.4905 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-154.0420 | -183.8692 | -271.7700 | -10.5770 | -6.6703 | -11.2067 |