Title: | hexanoic-TS_oxo-gamma-S1 |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/3687 |
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: | -2609.28282915 | Eh |
Energy | Value | Units |
---|---|---|
HF | -2609.2828292 | Eh |
X | Y | Z | Total |
---|---|---|---|
-12.0402 | -2.3112 | 5.7303 | 13.5331 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-153.8552 | -121.3570 | -185.5374 | -20.1624 | 8.6758 | 2.3925 |