Title: | /Me_radical_addn/mXylene+Me-rad_TS5pos mXylene+Me-rad_TS5pos_tzvp |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/305772 |
Program: | Gaussian 16 ES64L-G16RevC.01 |
Author: | Nelson, David |
Formula: | C9H13 |
Calculation type: | Single point Structure |
Method(s): | UMN15 |
Charge / Multiplicity: | 0 2 |
Model: | PCM |
Atomic radii | SMD-Coulomb. |
Solvent | Benzene |
Eps= 2.270600 | |
Eps(inf)= 2.253301 |
Energy | Value | Units |
---|---|---|
SCF Done: | -350.362876305 | Eh |
Energy | Value | Units |
---|---|---|
HF | -350.3628763 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.0631 | -0.0003 | 0.1212 | 0.1366 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-53.1529 | -52.6714 | -61.4065 | -0.0275 | -2.0440 | 0.0851 |