GENERAL INFO

Title: /9H2O/9Agua-BF3/acidity/gas CONF21
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497879
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H17BF3O9
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: -1012.50061760 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9122 -0.7531 -1.1408 2.3505

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9289 -109.0741 -91.6662 -0.7663 0.1537 -7.0398

JOB |

Energies

Energy Value Units
SCF Done: -1012.50061760 Eh
Zero-point correction 0.232607 Eh
Thermal correction to Energy 0.256853 Eh
Thermal correction to Enthalpy 0.257797 Eh
Thermal correction to Gibbs Free Energy 0.179524 Eh
Sum of electronic and zero-point Energies -1012.268011 Eh
Sum of electronic and thermal Energies -1012.243765 Eh
Sum of electronic and thermal Enthalpies -1012.242820 Eh
Sum of electronic and thermal Free Energies -1012.321094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9122 -0.7531 -1.1408 2.3505

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9289 -109.0741 -91.6662 -0.7663 0.1537 -7.0398

JOB |

Energies

Energy Value Units
SCF Done: -1012.50061760 Eh

Energy Value Units
HF -1012.5006176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9122 -0.7531 -1.1408 2.3505

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9289 -109.0741 -91.6662 -0.7663 0.1537 -7.0398

JOB |

Energies

Energy Value Units
SCF Done: -1012.50061760 Eh

Energy Value Units
HF -1012.5006176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9122 -0.7531 -1.1408 2.3505

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9289 -109.0741 -91.6662 -0.7663 0.1537 -7.0398

JOB |

Energies

Energy Value Units
SCF Done: -1012.55010725 Eh

Energy Value Units
HF -1012.5501072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0486 -0.6187 -1.0581 2.3873

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0615 -107.7413 -91.0560 -0.5062 0.3324 -6.5060

Report data Creative Commons License
This HTML file Creative Commons License