Title: | 3_O2 |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/5130 |
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: | -4236.32870448 | Eh |
Energy | Value | Units |
---|---|---|
HF | -4236.3287045 | Eh |
X | Y | Z | Total |
---|---|---|---|
11.2125 | 6.5792 | -12.0901 | 17.7532 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-163.6204 | -186.8634 | -270.1022 | 6.2892 | -7.6155 | 17.8100 |