Title: | dmbutanoic_III-S2 |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/3716 |
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: | -2609.27998334 | Eh |
Energy | Value | Units |
---|---|---|
HF | -2609.2799833 | Eh |
X | Y | Z | Total |
---|---|---|---|
10.2597 | -4.2345 | 5.7076 | 12.4808 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-127.6708 | -133.5347 | -181.6804 | 22.2107 | -10.7463 | 8.7010 |