GENERAL INFO

Title: brf5_wfx
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321992
Program: Gaussian 09 EM64L-G09RevB.01
Author: Nieto Faza, Olalla
Formula: BrF5
Calculation type: Geometry optimization Minimum
Method(s): RM06
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C4V NOp 8

JOB |

Energies


JOB |

Energies

Energy Value Units
Zero-point correction 0.012277 Eh
Thermal correction to Energy 0.018670 Eh
Thermal correction to Enthalpy 0.019615 Eh
Thermal correction to Gibbs Free Energy -0.017191 Eh
Sum of electronic and zero-point Energies -3072.106035 Eh
Sum of electronic and thermal Energies -3072.099642 Eh
Sum of electronic and thermal Enthalpies -3072.098698 Eh
Sum of electronic and thermal Free Energies -3072.135503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 2.1109 2.1109

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9010 -46.9010 -40.0896 0.0000 0.0000 0.0000

JOB |

Energies


Energy Value Units
HF -3072.1183126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 2.1109 2.1109

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9010 -46.9010 -40.0896 0.0000 0.0000 0.0000

JOB |

Energies


Energy Value Units
HF -3072.1183126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 2.1109 2.1109

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9010 -46.9010 -40.0896 0.0000 0.0000 0.0000

JOB |

Energies


Energy Value Units
HF -3072.1183126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 2.1109 2.1109

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9010 -46.9010 -40.0896 0.0000 0.0000 0.0000

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