GENERAL INFO

Title: /6H2O/6Agua-BF3/acidity/water CONF8
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498558
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: -783.146075348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5479 0.0720 3.3926 4.2434

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6648 -68.2662 -76.2809 0.1440 2.5013 -0.0415

JOB |

Energies

Energy Value Units
SCF Done: -783.146075348 Eh
Zero-point correction 0.148506 Eh
Thermal correction to Energy 0.167084 Eh
Thermal correction to Enthalpy 0.168029 Eh
Thermal correction to Gibbs Free Energy 0.100915 Eh
Sum of electronic and zero-point Energies -782.997569 Eh
Sum of electronic and thermal Energies -782.978991 Eh
Sum of electronic and thermal Enthalpies -782.978047 Eh
Sum of electronic and thermal Free Energies -783.045160 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5479 0.0720 3.3926 4.2434

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6648 -68.2662 -76.2809 0.1440 2.5013 -0.0415

JOB |

Energies

Energy Value Units
SCF Done: -783.146075348 Eh

Energy Value Units
HF -783.1460753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5479 0.0720 3.3926 4.2434

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6648 -68.2662 -76.2809 0.1440 2.5013 -0.0415

JOB |

Energies

Energy Value Units
SCF Done: -783.146075348 Eh

Energy Value Units
HF -783.1460753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5479 0.0720 3.3926 4.2434

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6648 -68.2662 -76.2809 0.1440 2.5013 -0.0415

JOB |

Energies

Energy Value Units
SCF Done: -783.183122097 Eh

Energy Value Units
HF -783.1831221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7794 0.1012 3.2982 4.3143

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5803 -67.7260 -75.4038 0.1389 2.3188 -0.0432

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