GENERAL INFO

Title: /6H2O/6Agua-BF3/acidity/water CONF12
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498468
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H11BF3O6
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: -783.148668403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6800 3.7046 0.9087 4.6618

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1800 -82.5276 -72.9923 0.6656 5.4302 -2.2911

JOB |

Energies

Energy Value Units
SCF Done: -783.148668403 Eh
Zero-point correction 0.149516 Eh
Thermal correction to Energy 0.167614 Eh
Thermal correction to Enthalpy 0.168558 Eh
Thermal correction to Gibbs Free Energy 0.103767 Eh
Sum of electronic and zero-point Energies -782.999153 Eh
Sum of electronic and thermal Energies -782.981054 Eh
Sum of electronic and thermal Enthalpies -782.980110 Eh
Sum of electronic and thermal Free Energies -783.044902 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6800 3.7046 0.9087 4.6618

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1800 -82.5276 -72.9923 0.6656 5.4302 -2.2911

JOB |

Energies

Energy Value Units
SCF Done: -783.148668403 Eh

Energy Value Units
HF -783.1486684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6800 3.7046 0.9087 4.6618

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1800 -82.5276 -72.9923 0.6656 5.4302 -2.2911

JOB |

Energies

Energy Value Units
SCF Done: -783.148668403 Eh

Energy Value Units
HF -783.1486684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6800 3.7046 0.9087 4.6618

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1800 -82.5276 -72.9923 0.6656 5.4302 -2.2911

JOB |

Energies

Energy Value Units
SCF Done: -783.186367435 Eh

Energy Value Units
HF -783.1863674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3547 3.5657 0.9200 4.3709

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6746 -81.3944 -72.2166 0.7344 5.3192 -2.1633

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