Title: | hexanoic-TS_carb-beta-S1 |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/3693 |
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: | -2609.24643115 | Eh |
Energy | Value | Units |
---|---|---|
HF | -2609.2464312 | Eh |
X | Y | Z | Total |
---|---|---|---|
3.7761 | -1.0093 | 6.4847 | 7.5716 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-99.5390 | -127.0533 | -181.1241 | 8.8677 | -17.3219 | 3.9486 |