Title: | 3_Cl_H2O_O2 |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/5113 |
Program: | Gaussian 16 ES64L-G16RevC.01 |
Author: | Borowski, Tomasz |
Formula: | C25H20Cl2CuN2O5 |
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: | -4012.05580911 | Eh |
Energy | Value | Units |
---|---|---|
HF | -4012.0558091 | Eh |
X | Y | Z | Total |
---|---|---|---|
-9.6917 | -2.2844 | 6.1275 | 11.6916 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-143.7900 | -163.6349 | -255.4533 | 0.0824 | 3.0610 | 5.3822 |