Title: | dmbutanoic_IV_carb-S2 |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/3714 |
Program: | Gaussian 16 ES64L-G16RevB.01 |
Author: | Besalú-Sala, Pau |
Formula: | C26H37MnN4O3 |
Calculation type: | Single point Structure |
Method(s): | UB3LYP |
Charge / Multiplicity: | 2 5 |
Energy | Value | Units |
---|---|---|
SCF Done: | -2609.27757528 | Eh |
Energy | Value | Units |
---|---|---|
HF | -2609.2775753 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.2800 | -0.9529 | 5.1743 | 5.2687 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-96.8787 | -136.1113 | -189.2513 | 9.4873 | 0.2676 | 4.9894 |