Title: | TS_3_Cl_H2O_C_C |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/5110 |
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: | -4012.02979735 | Eh |
Energy | Value | Units |
---|---|---|
HF | -4012.0297973 | Eh |
X | Y | Z | Total |
---|---|---|---|
-15.5247 | 5.8840 | 3.2991 | 16.9270 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-160.0325 | -210.8699 | -210.9544 | 7.8792 | 1.4102 | -9.5727 |