Title: | dmbutanoic_V_carb-S2 |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/3700 |
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: | -2609.27730758 | Eh |
Energy | Value | Units |
---|---|---|
HF | -2609.2773076 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.6308 | -0.5433 | 3.2433 | 3.3484 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-106.2277 | -134.2169 | -187.0126 | 10.6913 | 10.3147 | 0.0803 |