GENERAL INFO

Title: /6H2O/6Agua-BF3/basicity/water CONF21
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498229
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: -784.018986531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1708 3.5601 -4.5295 7.7413

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.7098 -46.8933 -56.9498 -7.9524 -8.6898 -0.7765

JOB |

Energies

Energy Value Units
SCF Done: -784.018986531 Eh
Zero-point correction 0.172476 Eh
Thermal correction to Energy 0.190841 Eh
Thermal correction to Enthalpy 0.191785 Eh
Thermal correction to Gibbs Free Energy 0.125787 Eh
Sum of electronic and zero-point Energies -783.846510 Eh
Sum of electronic and thermal Energies -783.828146 Eh
Sum of electronic and thermal Enthalpies -783.827201 Eh
Sum of electronic and thermal Free Energies -783.893200 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1708 3.5601 -4.5295 7.7413

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.7098 -46.8933 -56.9498 -7.9524 -8.6898 -0.7765

JOB |

Energies

Energy Value Units
SCF Done: -784.018986531 Eh

Energy Value Units
HF -784.0189865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1708 3.5601 -4.5295 7.7413

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.7098 -46.8933 -56.9498 -7.9524 -8.6898 -0.7765

JOB |

Energies

Energy Value Units
SCF Done: -784.018986531 Eh

Energy Value Units
HF -784.0189865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1708 3.5601 -4.5295 7.7413

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.7098 -46.8933 -56.9498 -7.9524 -8.6898 -0.7765

JOB |

Energies

Energy Value Units
SCF Done: -784.057765395 Eh

Energy Value Units
HF -784.0577654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0559 3.6738 -4.3796 7.6316

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.7354 -46.3480 -56.4967 -7.4456 -8.3900 -0.6786

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