Title: | /Geom_Opt_SI_Additional ³TS_s13_c1 |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/79416 |
Program: | Gaussian 16 AM64L-G16RevA.03 |
Author: | Sharma, Akhilesh Kumar |
Formula: | C40H61ClN2NiO8PK3 |
Calculation type: | Geometry optimization TS |
Method(s): | UB3LYP - Grimme-D3(BJ) |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
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: | -5045.21219541 | Eh |
X | Y | Z | Total |
---|---|---|---|
12.3938 | -0.2044 | 7.0779 | 14.2739 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-297.4013 | -378.4957 | -347.5230 | -1.5765 | 8.4711 | 3.8316 |
Energy | Value | Units |
---|---|---|
SCF Done: | -5045.21219541 | Eh |
Zero-point correction | 0.967490 | Eh |
Thermal correction to Energy | 1.033628 | Eh |
Thermal correction to Enthalpy | 1.034573 | Eh |
Thermal correction to Gibbs Free Energy | 0.855061 | Eh |
Sum of electronic and zero-point Energies | -5044.244706 | Eh |
Sum of electronic and thermal Energies | -5044.178567 | Eh |
Sum of electronic and thermal Enthalpies | -5044.177623 | Eh |
Sum of electronic and thermal Free Energies | -5044.357135 | Eh |
X | Y | Z | Total |
---|---|---|---|
12.3938 | -0.2044 | 7.0779 | 14.2739 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-297.4013 | -378.4957 | -347.5230 | -1.5765 | 8.4711 | 3.8316 |