Title: | /Me_radical_addn/Benzene+Me-rad_TS benzene_Me-rad_TS_tzvp |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/305782 |
Program: | Gaussian 16 ES64L-G16RevC.01 |
Author: | Nelson, David |
Formula: | C7H9 |
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: | -271.808322642 | Eh |
Energy | Value | Units |
---|---|---|
HF | -271.8083226 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.4419 | -0.0000 | 0.0142 | 0.4422 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-39.4676 | -39.7940 | -48.4076 | 0.2268 | -2.4793 | 0.0025 |