GENERAL INFO

Title: opt_iodo_radical
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/97508
Program: Gaussian 16 AM64L-G16RevA.03
Author: Rocha Guimaraes, Ana Beatriz
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 Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -297.771072728 Eh

Spin

S^2

S**2 before annihilation = 0.7512

JOB |

Energies

Energy Value Units
SCF Done: -297.771072728 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 -297.771073 Eh
Sum of electronic and thermal Energies -297.769656 Eh
Sum of electronic and thermal Enthalpies -297.768712 Eh
Sum of electronic and thermal Free Energies -297.788575 Eh

Spin

S^2

S**2 before annihilation = 0.7512

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