GENERAL INFO

Title: bf3_wfx
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321994
Program: Gaussian 09 EM64L-G09RevB.01
Author: Nieto Faza, Olalla
Formula: BF3
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 CS NOp 2

JOB |

Energies


JOB |

Energies

Energy Value Units
Zero-point correction 0.012593 Eh
Thermal correction to Energy 0.016080 Eh
Thermal correction to Enthalpy 0.017025 Eh
Thermal correction to Gibbs Free Energy -0.013535 Eh
Sum of electronic and zero-point Energies -324.203881 Eh
Sum of electronic and thermal Energies -324.200393 Eh
Sum of electronic and thermal Enthalpies -324.199449 Eh
Sum of electronic and thermal Free Energies -324.230009 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 0.0055 0.0000 0.0055

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.5185 -21.5181 -17.4743 -0.0008 0.0000 0.0000

JOB |

Energies


Energy Value Units
HF -324.2164737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 0.0055 0.0000 0.0055

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.5185 -21.5181 -17.4743 -0.0008 0.0000 0.0000

JOB |

Energies


Energy Value Units
HF -324.2164737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 0.0055 0.0000 0.0055

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.5185 -21.5181 -17.4743 -0.0008 0.0000 0.0000

JOB |

Energies


Energy Value Units
HF -324.2164737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 0.0055 0.0000 0.0055

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.5185 -21.5181 -17.4743 -0.0008 0.0000 0.0000

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