Title: | hexanoic-MnIII_S2 |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/3697 |
Program: | Gaussian 16 ES64L-G16RevA.03 |
Author: | Besalú-Sala, Pau |
Formula: | C26H37MnN4O3 |
Calculation type: | Single point Structure |
Method(s): | UB3LYP |
Charge / Multiplicity: | 2 5 |
Energy | Value | Units |
---|---|---|
SCF Done: | -2609.29239375 | Eh |
Energy | Value | Units |
---|---|---|
HF | -2609.2923937 | Eh |
X | Y | Z | Total |
---|---|---|---|
-11.0431 | 1.3643 | 3.7763 | 11.7504 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-142.9941 | -120.6637 | -177.0353 | 5.2504 | 1.4863 | 0.8687 |