Title: | TS(2Bexo)-ost |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/3572 |
Program: | Gaussian 16 ES64L-G16RevA.03 |
Author: | vila, jordi |
Formula: | C30H40O8 |
Calculation type: | Single point Structure |
Method(s): | UB3LYP - Grimme-D3 |
Charge / Multiplicity: | 0 3 |
Full point group | C1 | NOp | 1 |
Model: | PCM |
Atomic radii | SMD-Coulomb. |
Solvent | Generic |
Eps= 7.790000 | |
Eps(inf)= 1.408500 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1769.71849134 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1769.7184913 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.3192 | 0.8268 | -1.4411 | 1.6919 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-202.6399 | -218.0343 | -227.9529 | 5.6674 | 27.4000 | -0.3732 |