Title: | 3_Cl_P1 |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/5115 |
Program: | Gaussian 16 ES64L-G16RevC.01 |
Author: | Borowski, Tomasz |
Formula: | C25H18Cl2CuN2O4 |
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: | -3935.58116834 | Eh |
Energy | Value | Units |
---|---|---|
HF | -3935.5811683 | Eh |
X | Y | Z | Total |
---|---|---|---|
-19.6144 | -6.4161 | -0.4510 | 20.6421 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-160.6230 | -216.4450 | -212.0607 | -4.2108 | -0.8188 | -19.5434 |