GENERAL INFO

Title: /Geom_Opt I•
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/79486
Program: Gaussian 16 AM64L-G16RevA.03
Author: Sharma, Akhilesh Kumar
Formula: I
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group
Full point group OH NOp 48

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -11.3971560513 Eh

Spin

S^2

S**2 before annihilation = 0.7503

JOB |

Energies

Energy Value Units
SCF Done: -11.3971560513 Eh
Zero-point correction 0.000000 Eh
Thermal correction to Energy 0.001416 Eh
Thermal correction to Enthalpy 0.002360 Eh
Thermal correction to Gibbs Free Energy -0.017503 Eh
Sum of electronic and zero-point Energies -11.397156 Eh
Sum of electronic and thermal Energies -11.395740 Eh
Sum of electronic and thermal Enthalpies -11.394796 Eh
Sum of electronic and thermal Free Energies -11.414659 Eh

Spin

S^2

S**2 before annihilation = 0.7503

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