Title: | dmbutanoic_III-S0 |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/3718 |
Program: | Gaussian 16 ES64L-G16RevB.01 |
Author: | Besalú-Sala, Pau |
Formula: | C26H37MnN4O3 |
Calculation type: | Single point Structure |
Method(s): | UB3LYP |
Charge / Multiplicity: | 2 1 |
Energy | Value | Units |
---|---|---|
SCF Done: | -2609.27742342 | Eh |
Energy | Value | Units |
---|---|---|
HF | -2609.2774234 | Eh |
X | Y | Z | Total |
---|---|---|---|
12.2913 | -3.6168 | 4.0986 | 13.4520 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-133.5750 | -134.3518 | -181.4224 | 25.3904 | -14.0386 | 9.1010 |