Title: | /Single-Point_SI_Additional ³TS_s13 |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/79324 |
Program: | Gaussian 16 AM64L-G16RevA.03 |
Author: | Sharma, Akhilesh Kumar |
Formula: | C40H61ClN2NiO8PK3 |
Calculation type: | Single point Structure |
Method(s): | UB3LYP - Grimme-D3(BJ) |
Charge / Multiplicity: | 0 3 |
Full point group | C1 | NOp | 1 |
Model: | PCM |
Atomic radii | SMD-Coulomb. |
Solvent | TetraHydroFuran |
Eps= 7.425700 | |
Eps(inf)= 1.974025 |
Energy | Value | Units |
---|---|---|
SCF Done: | -5046.27443266 | Eh |
Energy | Value | Units |
---|---|---|
HF | -5046.2744327 | Eh |
X | Y | Z | Total |
---|---|---|---|
4.1513 | -11.2484 | 12.7787 | 17.5230 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-311.6629 | -402.2069 | -367.4879 | 45.5078 | -10.7013 | 40.8167 |