Title: | dmbutanoic_II-S2 |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/3719 |
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: | -2609.30013177 | Eh |
Energy | Value | Units |
---|---|---|
HF | -2609.3001318 | Eh |
X | Y | Z | Total |
---|---|---|---|
-6.9377 | -3.0618 | -3.2720 | 8.2591 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-129.4599 | -140.1998 | -181.3755 | -20.5222 | -3.2550 | -4.3932 |