GENERAL INFO

Title: /6H2O/6Agua-BF3/basicity/water CONF29
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498241
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: -784.016812824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7169 0.7150 0.2500 1.8766

Quadrupole moment

XX YY ZZ XY XZ YZ
26.3069 -40.5689 -57.0530 5.8821 -0.8174 -7.7774

JOB |

Energies

Energy Value Units
SCF Done: -784.016812824 Eh
Zero-point correction 0.172071 Eh
Thermal correction to Energy 0.190565 Eh
Thermal correction to Enthalpy 0.191509 Eh
Thermal correction to Gibbs Free Energy 0.124146 Eh
Sum of electronic and zero-point Energies -783.844742 Eh
Sum of electronic and thermal Energies -783.826248 Eh
Sum of electronic and thermal Enthalpies -783.825304 Eh
Sum of electronic and thermal Free Energies -783.892667 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7169 0.7150 0.2500 1.8766

Quadrupole moment

XX YY ZZ XY XZ YZ
26.3069 -40.5689 -57.0530 5.8821 -0.8174 -7.7774

JOB |

Energies

Energy Value Units
SCF Done: -784.016812824 Eh

Energy Value Units
HF -784.0168128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7169 0.7150 0.2500 1.8766

Quadrupole moment

XX YY ZZ XY XZ YZ
26.3069 -40.5689 -57.0530 5.8821 -0.8174 -7.7774

JOB |

Energies

Energy Value Units
SCF Done: -784.016812824 Eh

Energy Value Units
HF -784.0168128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7169 0.7150 0.2500 1.8766

Quadrupole moment

XX YY ZZ XY XZ YZ
26.3069 -40.5689 -57.0530 5.8821 -0.8174 -7.7774

JOB |

Energies

Energy Value Units
SCF Done: -784.055611428 Eh

Energy Value Units
HF -784.0556114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6789 0.7206 0.3418 1.8587

Quadrupole moment

XX YY ZZ XY XZ YZ
26.5670 -40.5033 -56.3410 5.7906 -0.8359 -7.5103

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