GENERAL INFO

Title: /6H2O/6Agua-BF3/acidity/water CONF2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498480
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: -783.148668539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6722 3.7016 0.9125 4.6557

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1902 -82.5352 -72.9887 -0.6493 -5.4297 -2.2974

JOB |

Energies

Energy Value Units
SCF Done: -783.148668539 Eh
Zero-point correction 0.149520 Eh
Thermal correction to Energy 0.167615 Eh
Thermal correction to Enthalpy 0.168559 Eh
Thermal correction to Gibbs Free Energy 0.103766 Eh
Sum of electronic and zero-point Energies -782.999148 Eh
Sum of electronic and thermal Energies -782.981054 Eh
Sum of electronic and thermal Enthalpies -782.980110 Eh
Sum of electronic and thermal Free Energies -783.044902 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6722 3.7016 0.9125 4.6557

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1902 -82.5352 -72.9887 -0.6493 -5.4297 -2.2974

JOB |

Energies

Energy Value Units
SCF Done: -783.148668539 Eh

Energy Value Units
HF -783.1486685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6722 3.7016 0.9125 4.6557

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1902 -82.5352 -72.9887 -0.6493 -5.4297 -2.2974

JOB |

Energies

Energy Value Units
SCF Done: -783.148668539 Eh

Energy Value Units
HF -783.1486685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6722 3.7016 0.9125 4.6557

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1902 -82.5352 -72.9887 -0.6493 -5.4297 -2.2974

JOB |

Energies

Energy Value Units
SCF Done: -783.186368567 Eh

Energy Value Units
HF -783.1863686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3473 3.5626 0.9236 4.3652

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6851 -81.4021 -72.2131 -0.7191 -5.3190 -2.1694

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