Title: | dmbutanoic_TSIV-IV_direct-S1 |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/3707 |
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: | -2609.30549233 | Eh |
Energy | Value | Units |
---|---|---|
HF | -2609.3054923 | Eh |
X | Y | Z | Total |
---|---|---|---|
-4.3258 | 3.8514 | 10.9342 | 12.3735 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-103.7681 | -128.6400 | -189.9304 | -6.5972 | -19.6614 | 6.7488 |