Title: | rT1 |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/52 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Besora, Maria |
Formula: | C 4 H 9 |
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: | -157.668548966 | Eh |
Energy | Value | Units |
---|---|---|
HF | -157.668549 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.6114 | 0.0012 | -0.0005 | 0.6114 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-29.5692 | -27.1231 | -27.1276 | -0.9716 | -0.7699 | 0.0007 |