Title: | TS_3_H2O_O2 |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/5125 |
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 |
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: | -4312.76649626 | Eh |
Energy | Value | Units |
---|---|---|
HF | -4312.7664963 | Eh |
X | Y | Z | Total |
---|---|---|---|
12.4653 | -2.1449 | -4.2598 | 13.3465 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-162.2376 | -182.7605 | -289.8976 | 2.0167 | -2.3673 | 4.9822 |