Title: | /Single-Points ²I |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/79362 |
Program: | Gaussian 16 AM64L-G16RevA.03 |
Author: | Sharma, Akhilesh Kumar |
Formula: | C24H29ClN2Ni |
Calculation type: | Single point Structure |
Method(s): | UB3LYP - Grimme-D3(BJ) |
Charge / Multiplicity: | 1 2 |
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: | -3010.62638943 | Eh |
Energy | Value | Units |
---|---|---|
HF | -3010.6263894 | Eh |
X | Y | Z | Total |
---|---|---|---|
2.7038 | 6.5429 | 1.8582 | 7.3194 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-130.8697 | -157.8938 | -175.3400 | -19.6305 | -2.1685 | -11.9013 |