Title: | /Geom_Opt_SI_Additional ¹TS_s15_c1 |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/79411 |
Program: | Gaussian 16 AM64L-G16RevA.03 |
Author: | Sharma, Akhilesh Kumar |
Formula: | C28H37ClN2NiO5PK3 |
Calculation type: | Geometry optimization TS |
Method(s): | UB3LYP - Grimme-D3(BJ) |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 0 1 |
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: | -4347.68777855 | Eh |
X | Y | Z | Total |
---|---|---|---|
12.9051 | 1.7997 | 0.3384 | 13.0344 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-246.1154 | -236.2350 | -264.3776 | -8.2449 | -9.5324 | 4.0563 |
Energy | Value | Units |
---|---|---|
SCF Done: | -4347.68777855 | Eh |
Zero-point correction | 0.612987 | Eh |
Thermal correction to Energy | 0.658463 | Eh |
Thermal correction to Enthalpy | 0.659407 | Eh |
Thermal correction to Gibbs Free Energy | 0.530335 | Eh |
Sum of electronic and zero-point Energies | -4347.074792 | Eh |
Sum of electronic and thermal Energies | -4347.029315 | Eh |
Sum of electronic and thermal Enthalpies | -4347.028371 | Eh |
Sum of electronic and thermal Free Energies | -4347.157443 | Eh |
X | Y | Z | Total |
---|---|---|---|
12.9051 | 1.7997 | 0.3384 | 13.0344 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-246.1154 | -236.2350 | -264.3776 | -8.2449 | -9.5324 | 4.0563 |