Title: | TS(3Aendo)-oss |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/3581 |
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: | -1769.73851304 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1769.738513 | Eh |
X | Y | Z | Total |
---|---|---|---|
-6.6839 | 1.7124 | 1.0608 | 6.9809 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-212.8848 | -218.4957 | -214.7807 | 1.4541 | -28.5304 | 1.9137 |