Title: | dmbutanoic_TSIII-IV_oxyl-S1 |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/3709 |
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: | -2609.26062772 | Eh |
Energy | Value | Units |
---|---|---|
HF | -2609.2606277 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.5615 | -1.4548 | 5.4700 | 5.6880 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-90.3065 | -138.2952 | -186.0020 | 9.7162 | -4.2311 | 7.6896 |