GENERAL INFO

Title: /6H2O/6Agua-BF3/basicity/water CONF98
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498408
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: -784.016031552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8050 3.1745 3.4471 4.7547

Quadrupole moment

XX YY ZZ XY XZ YZ
18.5771 -52.5659 -52.4996 3.0551 -0.3165 -9.2644

JOB |

Energies

Energy Value Units
SCF Done: -784.016031552 Eh
Zero-point correction 0.172196 Eh
Thermal correction to Energy 0.190723 Eh
Thermal correction to Enthalpy 0.191667 Eh
Thermal correction to Gibbs Free Energy 0.124847 Eh
Sum of electronic and zero-point Energies -783.843835 Eh
Sum of electronic and thermal Energies -783.825308 Eh
Sum of electronic and thermal Enthalpies -783.824364 Eh
Sum of electronic and thermal Free Energies -783.891184 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8050 3.1745 3.4471 4.7547

Quadrupole moment

XX YY ZZ XY XZ YZ
18.5771 -52.5659 -52.4996 3.0551 -0.3165 -9.2644

JOB |

Energies

Energy Value Units
SCF Done: -784.016031552 Eh

Energy Value Units
HF -784.0160316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8050 3.1745 3.4471 4.7547

Quadrupole moment

XX YY ZZ XY XZ YZ
18.5771 -52.5659 -52.4996 3.0551 -0.3165 -9.2644

JOB |

Energies

Energy Value Units
SCF Done: -784.016031552 Eh

Energy Value Units
HF -784.0160316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8050 3.1745 3.4471 4.7547

Quadrupole moment

XX YY ZZ XY XZ YZ
18.5771 -52.5659 -52.4996 3.0551 -0.3165 -9.2644

JOB |

Energies

Energy Value Units
SCF Done: -784.054537275 Eh

Energy Value Units
HF -784.0545373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8328 3.2844 3.5500 4.9075

Quadrupole moment

XX YY ZZ XY XZ YZ
18.3309 -52.0669 -51.9488 2.5232 -0.6665 -9.0061

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