GENERAL INFO

Title: /6H2O/6Agua-BF3/basicity/water CONF37
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498259
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: -784.018511386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7643 1.9742 3.8830 6.4555

Quadrupole moment

XX YY ZZ XY XZ YZ
-14.5729 -35.4877 -64.9789 3.6821 -5.5787 2.7752

JOB |

Energies

Energy Value Units
SCF Done: -784.018511386 Eh
Zero-point correction 0.172214 Eh
Thermal correction to Energy 0.190632 Eh
Thermal correction to Enthalpy 0.191577 Eh
Thermal correction to Gibbs Free Energy 0.125377 Eh
Sum of electronic and zero-point Energies -783.846298 Eh
Sum of electronic and thermal Energies -783.827879 Eh
Sum of electronic and thermal Enthalpies -783.826935 Eh
Sum of electronic and thermal Free Energies -783.893134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7643 1.9742 3.8830 6.4555

Quadrupole moment

XX YY ZZ XY XZ YZ
-14.5729 -35.4877 -64.9789 3.6821 -5.5787 2.7752

JOB |

Energies

Energy Value Units
SCF Done: -784.018511386 Eh

Energy Value Units
HF -784.0185114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7643 1.9742 3.8830 6.4555

Quadrupole moment

XX YY ZZ XY XZ YZ
-14.5729 -35.4877 -64.9789 3.6821 -5.5787 2.7752

JOB |

Energies

Energy Value Units
SCF Done: -784.018511386 Eh

Energy Value Units
HF -784.0185114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7643 1.9742 3.8830 6.4555

Quadrupole moment

XX YY ZZ XY XZ YZ
-14.5729 -35.4877 -64.9789 3.6821 -5.5787 2.7752

JOB |

Energies

Energy Value Units
SCF Done: -784.057213015 Eh

Energy Value Units
HF -784.057213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6776 2.0938 3.7752 6.3653

Quadrupole moment

XX YY ZZ XY XZ YZ
-13.2658 -35.3326 -64.2773 3.2685 -5.3621 2.6020

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