GENERAL INFO

Title: /6H2O/6Agua-BF3/basicity/water CONF33
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498251
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: -784.018270313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4642 3.8761 3.5860 5.8272

Quadrupole moment

XX YY ZZ XY XZ YZ
-13.8536 -54.9300 -50.3291 2.8345 6.5118 -7.9123

JOB |

Energies

Energy Value Units
SCF Done: -784.018270313 Eh
Zero-point correction 0.172484 Eh
Thermal correction to Energy 0.190723 Eh
Thermal correction to Enthalpy 0.191668 Eh
Thermal correction to Gibbs Free Energy 0.126018 Eh
Sum of electronic and zero-point Energies -783.845786 Eh
Sum of electronic and thermal Energies -783.827547 Eh
Sum of electronic and thermal Enthalpies -783.826603 Eh
Sum of electronic and thermal Free Energies -783.892253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4642 3.8761 3.5860 5.8272

Quadrupole moment

XX YY ZZ XY XZ YZ
-13.8535 -54.9300 -50.3291 2.8345 6.5118 -7.9123

JOB |

Energies

Energy Value Units
SCF Done: -784.018270313 Eh

Energy Value Units
HF -784.0182703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4642 3.8761 3.5860 5.8272

Quadrupole moment

XX YY ZZ XY XZ YZ
-13.8536 -54.9300 -50.3291 2.8345 6.5118 -7.9123

JOB |

Energies

Energy Value Units
SCF Done: -784.018270313 Eh

Energy Value Units
HF -784.0182703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4642 3.8761 3.5860 5.8272

Quadrupole moment

XX YY ZZ XY XZ YZ
-13.8536 -54.9300 -50.3291 2.8345 6.5118 -7.9123

JOB |

Energies

Energy Value Units
SCF Done: -784.056925940 Eh

Energy Value Units
HF -784.0569259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4751 3.9829 3.3685 5.7738

Quadrupole moment

XX YY ZZ XY XZ YZ
-13.1167 -54.0404 -50.1030 2.8548 6.0517 -7.6472

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