Title: | dmbutanoic_IV-S1 |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/3713 |
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: | -2609.30527340 | Eh |
Energy | Value | Units |
---|---|---|
HF | -2609.3052734 | Eh |
X | Y | Z | Total |
---|---|---|---|
9.2172 | -4.0138 | 5.4705 | 11.4453 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-129.1529 | -136.3307 | -185.0585 | 23.3593 | -7.9142 | 9.6086 |