GENERAL INFO

Title: /6H2O/6Agua-BF3/basicity/water CONF3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498243
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: -784.018674333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8564 4.8585 1.0245 6.9454

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.1456 -46.5591 -54.8996 -0.3249 -5.4234 0.1867

JOB |

Energies

Energy Value Units
SCF Done: -784.018674333 Eh
Zero-point correction 0.172386 Eh
Thermal correction to Energy 0.190689 Eh
Thermal correction to Enthalpy 0.191633 Eh
Thermal correction to Gibbs Free Energy 0.125590 Eh
Sum of electronic and zero-point Energies -783.846288 Eh
Sum of electronic and thermal Energies -783.827986 Eh
Sum of electronic and thermal Enthalpies -783.827041 Eh
Sum of electronic and thermal Free Energies -783.893085 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8564 4.8585 1.0245 6.9454

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.1456 -46.5591 -54.8996 -0.3249 -5.4234 0.1867

JOB |

Energies

Energy Value Units
SCF Done: -784.018674333 Eh

Energy Value Units
HF -784.0186743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8564 4.8585 1.0245 6.9454

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.1456 -46.5591 -54.8996 -0.3249 -5.4234 0.1867

JOB |

Energies

Energy Value Units
SCF Done: -784.018674333 Eh

Energy Value Units
HF -784.0186743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8564 4.8585 1.0245 6.9454

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.1456 -46.5591 -54.8996 -0.3249 -5.4234 0.1867

JOB |

Energies

Energy Value Units
SCF Done: -784.057360853 Eh

Energy Value Units
HF -784.0573609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7352 4.8356 0.8512 6.8212

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.9933 -46.0922 -54.4215 -0.4944 -5.2408 0.1492

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