Title: | dmbutanoic_II-S0 |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/3721 |
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: | -2609.26755489 | Eh |
Energy | Value | Units |
---|---|---|
HF | -2609.2675549 | Eh |
X | Y | Z | Total |
---|---|---|---|
6.3456 | -2.1318 | 2.6901 | 7.2144 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-129.9153 | -138.7470 | -177.5577 | 17.1694 | -4.7767 | 5.2035 |