Title: | dmbutanoic_IV_carb-S1 |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/3715 |
Program: | Gaussian 16 ES64L-G16RevB.01 |
Author: | Besalú-Sala, Pau |
Formula: | C26H37MnN4O3 |
Calculation type: | Single point Structure |
Method(s): | UB3LYP |
Charge / Multiplicity: | 2 3 |
Energy | Value | Units |
---|---|---|
SCF Done: | -2609.27766615 | Eh |
Energy | Value | Units |
---|---|---|
HF | -2609.2776661 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.2723 | -0.9506 | 5.1724 | 5.2660 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-96.8277 | -136.1133 | -189.2206 | 9.4733 | 0.2345 | 5.0135 |