GENERAL INFO

Title: Br
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/342878
Program: Gaussian 16 ES64L-G16RevA.03
Author: Kiriakidi, Sofia
Formula: Br
Calculation type: Geometry optimization Minimum
Method(s): UM06
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

JOB |

Energies

Energy Value Units
SCF Done: -2573.70604505 Eh

Spin

S^2

S**2 before annihilation = 0.7518

JOB |

Energies

Energy Value Units
SCF Done: -2573.70604505 Eh

Spin

S^2

S**2 before annihilation = 0.7518

JOB |

Energies

Energy Value Units
SCF Done: -2573.70604505 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 -2573.706045 Eh
Sum of electronic and thermal Energies -2573.704629 Eh
Sum of electronic and thermal Enthalpies -2573.703685 Eh
Sum of electronic and thermal Free Energies -2573.722875 Eh

Spin

S^2

S**2 before annihilation = 0.7518

JOB |

Energies

Energy Value Units
SCF Done: -2573.70604505 Eh

Spin

S^2

S**2 before annihilation = 0.7518

JOB |

Energies

Energy Value Units
SCF Done: -2573.70604505 Eh

Spin

S^2

S**2 before annihilation = 0.7518

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