Title: | 3_H2O_O2 |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/5126 |
Program: | Gaussian 16 ES64L-G16RevC.01 |
Author: | Borowski, Tomasz |
Formula: | C25H20Cl2CuN2O9 |
Calculation type: | Single point Structure |
Method(s): | UB3LYP - Grimme-D3(BJ) |
Charge / Multiplicity: | 0 2 |
Model: | PCM |
Atomic radii | UFF |
Solvent | Acetonitrile |
Eps= 35.688000 | |
Eps(inf)= 1.806874 |
Energy | Value | Units |
---|---|---|
SCF Done: | -4312.80652655 | Eh |
Energy | Value | Units |
---|---|---|
HF | -4312.8065266 | Eh |
X | Y | Z | Total |
---|---|---|---|
8.8547 | 6.1004 | -12.2109 | 16.2705 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-170.6344 | -192.6672 | -280.1604 | 5.3332 | -0.3902 | 16.8175 |