GENERAL INFO

Title: /6H2O/6Agua-BF3/basicity/water CONF2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498225
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: -784.018744536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7195 1.2526 0.3402 3.0133

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.2887 -50.1735 -51.2142 3.1076 0.9872 9.2817

JOB |

Energies

Energy Value Units
SCF Done: -784.018744536 Eh
Zero-point correction 0.172492 Eh
Thermal correction to Energy 0.190705 Eh
Thermal correction to Enthalpy 0.191649 Eh
Thermal correction to Gibbs Free Energy 0.125558 Eh
Sum of electronic and zero-point Energies -783.846253 Eh
Sum of electronic and thermal Energies -783.828040 Eh
Sum of electronic and thermal Enthalpies -783.827095 Eh
Sum of electronic and thermal Free Energies -783.893186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7195 1.2526 0.3402 3.0133

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.2887 -50.1735 -51.2142 3.1076 0.9872 9.2817

JOB |

Energies

Energy Value Units
SCF Done: -784.018744536 Eh

Energy Value Units
HF -784.0187445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7195 1.2526 0.3402 3.0133

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.2887 -50.1735 -51.2142 3.1076 0.9872 9.2817

JOB |

Energies

Energy Value Units
SCF Done: -784.018744536 Eh

Energy Value Units
HF -784.0187445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7195 1.2526 0.3402 3.0133

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.2887 -50.1735 -51.2142 3.1076 0.9872 9.2817

JOB |

Energies

Energy Value Units
SCF Done: -784.057404801 Eh

Energy Value Units
HF -784.0574048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7035 1.4123 0.2031 3.0569

Quadrupole moment

XX YY ZZ XY XZ YZ
-11.3563 -49.5591 -50.8935 2.7662 0.8823 8.8552

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