Title: | /N_hexane Hexanerad |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/6248 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Funes-Ardoiz, Ignacio |
Formula: | C 6 H 13 |
Calculation type: | Single point Structure |
Method(s): | UB3LYP - Grimme-D3 |
Charge / Multiplicity: | 0 2 |
Model: | PCM (using non-symmetric T matrix) |
Atomic radii | SMD-Coulomb. |
Solvent | n-Hexane |
Eps= 1.881900 | |
Eps(inf)= 1.890350 |
Energy | Value | Units |
---|---|---|
SCF Done: | -236.505625587 | Eh |
Energy | Value | Units |
---|---|---|
HF | -236.5056256 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.3367 | -0.0628 | 0.1978 | 0.3955 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-40.0139 | -41.4261 | -41.2625 | 0.3719 | -0.1964 | 0.3440 |