Title: | TS(2Bendo)-oss |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/3583 |
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: | -1769.73915198 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1769.739152 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.5857 | 2.8421 | -4.8340 | 5.6381 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-205.1394 | -215.3243 | -224.8114 | -22.5866 | -20.7037 | 4.1204 |