GENERAL INFO

Title: /6H2O/6Agua-BF3/basicity/water CONF16
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498217
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: -784.018171720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0837 1.9682 0.6420 2.3368

Quadrupole moment

XX YY ZZ XY XZ YZ
-4.0214 -54.0946 -45.4941 6.4584 -1.9775 -1.7167

JOB |

Energies

Energy Value Units
SCF Done: -784.018171720 Eh
Zero-point correction 0.171850 Eh
Thermal correction to Energy 0.190079 Eh
Thermal correction to Enthalpy 0.191023 Eh
Thermal correction to Gibbs Free Energy 0.124733 Eh
Sum of electronic and zero-point Energies -783.846322 Eh
Sum of electronic and thermal Energies -783.828093 Eh
Sum of electronic and thermal Enthalpies -783.827149 Eh
Sum of electronic and thermal Free Energies -783.893439 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0837 1.9682 0.6420 2.3368

Quadrupole moment

XX YY ZZ XY XZ YZ
-4.0214 -54.0946 -45.4940 6.4584 -1.9774 -1.7167

JOB |

Energies

Energy Value Units
SCF Done: -784.018171720 Eh

Energy Value Units
HF -784.0181717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0837 1.9682 0.6420 2.3368

Quadrupole moment

XX YY ZZ XY XZ YZ
-4.0214 -54.0946 -45.4941 6.4584 -1.9775 -1.7167

JOB |

Energies

Energy Value Units
SCF Done: -784.018171720 Eh

Energy Value Units
HF -784.0181717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0837 1.9682 0.6420 2.3368

Quadrupole moment

XX YY ZZ XY XZ YZ
-4.0214 -54.0946 -45.4941 6.4584 -1.9775 -1.7167

JOB |

Energies

Energy Value Units
SCF Done: -784.056918881 Eh

Energy Value Units
HF -784.0569189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0383 2.0350 0.7181 2.3947

Quadrupole moment

XX YY ZZ XY XZ YZ
-2.5877 -53.3830 -45.4634 6.2672 -1.9435 -1.7103

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