Title: | 3_H2O |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/5127 |
Program: | Gaussian 16 ES64L-G16RevC.01 |
Author: | Borowski, Tomasz |
Formula: | C25H20Cl2CuN2O7 |
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: | -4162.41280951 | Eh |
Energy | Value | Units |
---|---|---|
HF | -4162.4128095 | Eh |
X | Y | Z | Total |
---|---|---|---|
10.2030 | 5.2228 | -11.3541 | 16.1336 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-162.9580 | -182.5805 | -266.4034 | 2.6007 | 8.2319 | 15.2206 |