Title: | /reaction_profiles/PC6H4OMe3 NiBrdppfPC6H4OMe3+rad_triplet |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/29587 |
Program: | Gaussian 16 AM64L-G16RevA.03 |
Author: | Nelson, David |
Formula: | C63H58BrFeNiO3P3 |
Calculation type: | Single point Structure |
Method(s): | UM06 |
Charge / Multiplicity: | 0 3 |
Model: | PCM |
Atomic radii | SMD-Coulomb. |
Solvent | Benzene |
Eps= 2.270600 | |
Eps(inf)= 2.253301 |
Energy | Value | Units |
---|---|---|
SCF Done: | -9029.96617084 | Eh |
Energy | Value | Units |
---|---|---|
HF | -9029.9661708 | Eh |
X | Y | Z | Total |
---|---|---|---|
3.2792 | -7.5824 | 4.0009 | 9.1790 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-428.9709 | -441.8283 | -442.1624 | 14.6023 | -7.0943 | -4.2837 |