Title: | hexanoic-TS_carb-delta-S1 |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/3690 |
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: | -2609.26224923 | Eh |
Energy | Value | Units |
---|---|---|
HF | -2609.2622492 | Eh |
X | Y | Z | Total |
---|---|---|---|
1.9540 | -2.0377 | 5.5760 | 6.2499 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-93.6621 | -139.2581 | -181.4784 | 12.0361 | -11.0022 | 7.5027 |