GENERAL INFO

Title: /6H2O/6Agua-BF3/acidity/water CONF14
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498472
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: -783.147975022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8741 0.6765 2.7365 4.0257

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3598 -82.2069 -64.5048 0.2694 -8.9354 -9.3987

JOB |

Energies

Energy Value Units
SCF Done: -783.147975022 Eh
Zero-point correction 0.149337 Eh
Thermal correction to Energy 0.167379 Eh
Thermal correction to Enthalpy 0.168323 Eh
Thermal correction to Gibbs Free Energy 0.104191 Eh
Sum of electronic and zero-point Energies -782.998638 Eh
Sum of electronic and thermal Energies -782.980596 Eh
Sum of electronic and thermal Enthalpies -782.979652 Eh
Sum of electronic and thermal Free Energies -783.043784 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8741 0.6765 2.7365 4.0257

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3598 -82.2069 -64.5048 0.2694 -8.9354 -9.3987

JOB |

Energies

Energy Value Units
SCF Done: -783.147975022 Eh

Energy Value Units
HF -783.147975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8741 0.6765 2.7365 4.0257

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3598 -82.2069 -64.5048 0.2694 -8.9354 -9.3987

JOB |

Energies

Energy Value Units
SCF Done: -783.147975022 Eh

Energy Value Units
HF -783.147975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8741 0.6765 2.7365 4.0257

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3598 -82.2069 -64.5048 0.2694 -8.9354 -9.3987

JOB |

Energies

Energy Value Units
SCF Done: -783.185005992 Eh

Energy Value Units
HF -783.185006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0356 0.6638 2.6424 4.0789

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0438 -81.1057 -64.0408 0.3644 -8.6726 -8.9883

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