Title: | /common/iodobenzene iodobenzene_tzvp-as-radanion |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/305693 |
Program: | Gaussian 16 ES64L-G16RevC.01 |
Author: | Nelson, David |
Formula: | C6H5I |
Calculation type: | Single point Structure |
Method(s): | UMN15 |
Charge / Multiplicity: | -1 2 |
Model: | PCM |
Atomic radii | SMD-Coulomb. |
Solvent | Benzene |
Eps= 2.270600 | |
Eps(inf)= 2.253301 |
Energy | Value | Units |
---|---|---|
SCF Done: | -528.434836302 | Eh |
Energy | Value | Units |
---|---|---|
HF | -528.4348363 | Eh |
X | Y | Z | Total |
---|---|---|---|
22.2571 | 0.4372 | -0.0086 | 22.2614 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-174.2835 | -79.2704 | -71.9152 | 4.9714 | 0.0350 | 0.0086 |