Title: | /Single-Points I•ᐧᐧᐧTHF |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/79392 |
Program: | Gaussian 16 AM64L-G16RevA.03 |
Author: | Sharma, Akhilesh Kumar |
Formula: | C4H8IO |
Calculation type: | Single point Structure |
Method(s): | UB3LYP - Grimme-D3(BJ) |
Charge / Multiplicity: | 0 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: | -530.358126891 | Eh |
Energy | Value | Units |
---|---|---|
HF | -530.3581269 | Eh |
X | Y | Z | Total |
---|---|---|---|
4.4761 | 1.6237 | 0.2549 | 4.7683 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-53.4646 | -61.8828 | -56.2884 | 3.3834 | -0.3565 | 0.0649 |