Title: | dmbutanoic_TSIII-IV_carbonyl-S1 |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/3710 |
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: | -2609.27971710 | Eh |
Energy | Value | Units |
---|---|---|
HF | -2609.2797171 | Eh |
X | Y | Z | Total |
---|---|---|---|
10.8432 | -5.5096 | -4.4124 | 12.9383 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-152.1661 | -123.1406 | -180.8497 | 22.5598 | 8.9467 | -10.1868 |