Title: | dmbutanoic_TSV_carb-IV-S2 |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/3704 |
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: | -2609.25866608 | Eh |
Energy | Value | Units |
---|---|---|
HF | -2609.2586661 | Eh |
X | Y | Z | Total |
---|---|---|---|
2.4430 | 0.1650 | 2.8256 | 3.7389 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-120.8895 | -132.8508 | -182.3030 | 9.5127 | 4.0694 | -2.1801 |