Title: | /SPE TS_C2C3_SPE |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/1107 |
Program: | Gaussian 09 AM64L-G09RevD.01 |
Author: | Artigas, Albert |
Formula: | C 69 H 13 N 1 O 2 S 1 |
Calculation type: | Single point Structure |
Method(s): | UM06 - Grimme-D3 |
Charge / Multiplicity: | 0 1 |
Full point group | C1 | NOp | 1 |
Model: | PCM (using non-symmetric T matrix) |
Atomic radii | SMD-Coulomb. |
Solvent | o-DiChloroBenzene |
Eps= 9.994900 | |
Eps(inf)= 2.407152 |
Energy | Value | Units |
---|---|---|
SCF Done: | -3239.13716959 | Eh |
Energy | Value | Units |
---|---|---|
HF | -3239.1371696 | Eh |
X | Y | Z | Total |
---|---|---|---|
7.2432 | -0.3697 | 2.5455 | 7.6863 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-396.8827 | -415.0378 | -425.7012 | -11.1646 | 27.9094 | -3.3380 |