Title: | 3_H2O_CH3CN |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/5122 |
Program: | Gaussian 16 ES64L-G16RevC.01 |
Author: | Borowski, Tomasz |
Formula: | C27H23ClCuN3O3 |
Calculation type: | Single point Structure |
Method(s): | UB3LYP - Grimme-D3(BJ) |
Charge / Multiplicity: | 1 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: | -3534.07414827 | Eh |
Energy | Value | Units |
---|---|---|
HF | -3534.0741483 | Eh |
X | Y | Z | Total |
---|---|---|---|
-15.1490 | -0.3549 | 0.8986 | 15.1798 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-124.2100 | -151.1273 | -181.1841 | -0.0659 | -2.0546 | 2.4458 |