GENERAL INFO

Title: /6H2O/6Agua-BF3/basicity/gas CONF13
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498378
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H13BF3O6
Calculation type: Geometry optimization Minimum
Method(s): B3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -783.902069363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2527 0.3724 0.1655 2.2893

Quadrupole moment

XX YY ZZ XY XZ YZ
23.1610 -39.5734 -50.4310 3.2128 5.9259 -3.5402

JOB |

Energies

Energy Value Units
SCF Done: -783.902069363 Eh
Zero-point correction 0.172388 Eh
Thermal correction to Energy 0.192351 Eh
Thermal correction to Enthalpy 0.193295 Eh
Thermal correction to Gibbs Free Energy 0.120805 Eh
Sum of electronic and zero-point Energies -783.729681 Eh
Sum of electronic and thermal Energies -783.709718 Eh
Sum of electronic and thermal Enthalpies -783.708774 Eh
Sum of electronic and thermal Free Energies -783.781265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2527 0.3724 0.1655 2.2893

Quadrupole moment

XX YY ZZ XY XZ YZ
23.1610 -39.5734 -50.4310 3.2128 5.9259 -3.5402

JOB |

Energies

Energy Value Units
SCF Done: -783.902069363 Eh

Energy Value Units
HF -783.9020694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2527 0.3724 0.1655 2.2893

Quadrupole moment

XX YY ZZ XY XZ YZ
23.1610 -39.5734 -50.4310 3.2128 5.9259 -3.5402

JOB |

Energies

Energy Value Units
SCF Done: -783.902069363 Eh

Energy Value Units
HF -783.9020694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2527 0.3724 0.1655 2.2893

Quadrupole moment

XX YY ZZ XY XZ YZ
23.1610 -39.5734 -50.4310 3.2128 5.9259 -3.5402

JOB |

Energies

Energy Value Units
SCF Done: -783.944279927 Eh

Energy Value Units
HF -783.9442799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1718 0.4316 0.2222 2.2254

Quadrupole moment

XX YY ZZ XY XZ YZ
23.0095 -39.4336 -50.1023 2.7631 5.3530 -3.2541

Report data Creative Commons License
This HTML file Creative Commons License