Title: | radicalP5_2 |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/37 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Besora, Maria |
Formula: | C 6 H 13 |
Calculation type: | Single point Structure |
Method(s): | UB97D |
Charge / Multiplicity: | 0 2 |
Model: | PCM (using non-symmetric T matrix) |
Atomic radii | UFF |
Solvent | Heptane |
Eps= 1.911300 | |
Eps(inf)= 1.925989 |
Energy | Value | Units |
---|---|---|
SCF Done: | -236.224460229 | Eh |
Energy | Value | Units |
---|---|---|
HF | -236.2244602 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.6645 | 0.0951 | 0.2540 | 0.7177 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-41.0548 | -40.0759 | -40.8686 | 0.0623 | -0.4072 | 0.0236 |