GENERAL INFO

Title: /6H2O/6Agua-BF3/basicity/water CONF48
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498281
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: -784.022366947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0369 8.1152 -3.3361 9.6583

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.3387 -51.1191 -57.7792 4.3127 -10.4153 1.9657

JOB |

Energies

Energy Value Units
SCF Done: -784.022366947 Eh
Zero-point correction 0.174304 Eh
Thermal correction to Energy 0.191929 Eh
Thermal correction to Enthalpy 0.192873 Eh
Thermal correction to Gibbs Free Energy 0.129610 Eh
Sum of electronic and zero-point Energies -783.848062 Eh
Sum of electronic and thermal Energies -783.830438 Eh
Sum of electronic and thermal Enthalpies -783.829494 Eh
Sum of electronic and thermal Free Energies -783.892757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0369 8.1152 -3.3361 9.6583

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.3387 -51.1191 -57.7792 4.3127 -10.4153 1.9657

JOB |

Energies

Energy Value Units
SCF Done: -784.022366947 Eh

Energy Value Units
HF -784.0223669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0369 8.1152 -3.3361 9.6583

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.3387 -51.1191 -57.7792 4.3127 -10.4153 1.9657

JOB |

Energies

Energy Value Units
SCF Done: -784.022366947 Eh

Energy Value Units
HF -784.0223669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0369 8.1152 -3.3361 9.6583

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.3387 -51.1191 -57.7792 4.3127 -10.4153 1.9657

JOB |

Energies

Energy Value Units
SCF Done: -784.061090573 Eh

Energy Value Units
HF -784.0610906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8859 8.1843 -3.3605 9.6632

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.3829 -50.5038 -57.2162 4.2290 -10.0040 1.9558

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