Title: | /P_radicals/PPh3/PPh4-cat PPh4-cat_tzvp-as-rad |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/305738 |
Program: | Gaussian 16 ES64L-G16RevC.01 |
Author: | Nelson, David |
Formula: | C24H20P |
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: | -1266.95106361 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1266.9510636 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.0168 | -0.0385 | 0.0110 | 0.0435 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-147.5422 | -147.7913 | -147.3841 | -0.2535 | -0.4663 | 0.3447 |