GENERAL INFO

Title: /6H2O/6Agua-BF3/acidity/water CONF32
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498498
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H11BF3O6
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: -783.145570613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7332 -1.2770 -3.6120 6.0893

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5144 -63.3694 -72.2999 3.9703 -6.5109 6.2610

JOB |

Energies

Energy Value Units
SCF Done: -783.145570613 Eh
Zero-point correction 0.148227 Eh
Thermal correction to Energy 0.167017 Eh
Thermal correction to Enthalpy 0.167961 Eh
Thermal correction to Gibbs Free Energy 0.100558 Eh
Sum of electronic and zero-point Energies -782.997343 Eh
Sum of electronic and thermal Energies -782.978554 Eh
Sum of electronic and thermal Enthalpies -782.977609 Eh
Sum of electronic and thermal Free Energies -783.045012 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7332 -1.2770 -3.6120 6.0893

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5144 -63.3694 -72.2999 3.9703 -6.5109 6.2610

JOB |

Energies

Energy Value Units
SCF Done: -783.145570613 Eh

Energy Value Units
HF -783.1455706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7332 -1.2770 -3.6120 6.0893

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5144 -63.3694 -72.2999 3.9703 -6.5109 6.2610

JOB |

Energies

Energy Value Units
SCF Done: -783.145570613 Eh

Energy Value Units
HF -783.1455706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7332 -1.2770 -3.6120 6.0893

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5144 -63.3694 -72.2999 3.9703 -6.5109 6.2610

JOB |

Energies

Energy Value Units
SCF Done: -783.182766566 Eh

Energy Value Units
HF -783.1827666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2837 -1.2188 -3.5222 5.6782

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3485 -62.9493 -71.5354 3.8067 -6.3040 6.0945

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