Title: | TS(1Bexo)-oss |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/3586 |
Program: | Gaussian 16 ES64L-G16RevA.03 |
Author: | vila, jordi |
Formula: | C30H40O8 |
Calculation type: | Single point Structure |
Method(s): | UB3LYP - Grimme-D3 |
Charge / Multiplicity: | 0 1 |
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: | -1769.73199710 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1769.7319971 | Eh |
X | Y | Z | Total |
---|---|---|---|
5.7375 | 1.0483 | 0.0562 | 5.8328 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-198.0592 | -227.8971 | -223.1253 | -21.3514 | 16.7687 | -0.6370 |