GENERAL INFO

Title: /6H2O/6Agua-BF3/basicity/water CONF84
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498345
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -784.020233258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7248 4.9584 -1.0217 5.3483

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.5483 -54.8937 -46.2381 -13.9365 0.9531 -14.1649

JOB |

Energies

Energy Value Units
SCF Done: -784.020233258 Eh
Zero-point correction 0.173822 Eh
Thermal correction to Energy 0.191430 Eh
Thermal correction to Enthalpy 0.192375 Eh
Thermal correction to Gibbs Free Energy 0.129026 Eh
Sum of electronic and zero-point Energies -783.846411 Eh
Sum of electronic and thermal Energies -783.828803 Eh
Sum of electronic and thermal Enthalpies -783.827859 Eh
Sum of electronic and thermal Free Energies -783.891207 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7248 4.9584 -1.0217 5.3483

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.5483 -54.8937 -46.2381 -13.9365 0.9531 -14.1649

JOB |

Energies

Energy Value Units
SCF Done: -784.020233258 Eh

Energy Value Units
HF -784.0202333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7248 4.9584 -1.0217 5.3483

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.5483 -54.8937 -46.2381 -13.9365 0.9531 -14.1649

JOB |

Energies

Energy Value Units
SCF Done: -784.020233258 Eh

Energy Value Units
HF -784.0202333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7248 4.9584 -1.0217 5.3483

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.5483 -54.8937 -46.2381 -13.9365 0.9531 -14.1649

JOB |

Energies

Energy Value Units
SCF Done: -784.058904804 Eh

Energy Value Units
HF -784.0589048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7096 5.1249 -0.9131 5.4791

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.3684 -54.1813 -46.0580 -13.5742 1.0162 -13.6536

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