GENERAL INFO

Title: radical_bromo
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/97554
Program: Gaussian 16 AM64L-G16RevA.03
Author: Rocha Guimaraes, Ana Beatriz
Formula: Br
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 DiChloroEthane
Eps= 10.125000
Eps(inf)= 2.087447

JOB |

Energies

Energy Value Units
SCF Done: -2573.83052617 Eh

Spin

S^2

S**2 before annihilation = 0.7514

JOB |

Energies

Energy Value Units
SCF Done: -2573.83052617 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 -0.016830 Eh
Sum of electronic and zero-point Energies -2573.830526 Eh
Sum of electronic and thermal Energies -2573.829110 Eh
Sum of electronic and thermal Enthalpies -2573.828166 Eh
Sum of electronic and thermal Free Energies -2573.847356 Eh

Spin

S^2

S**2 before annihilation = 0.7514

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