GENERAL INFO

Title: /6H2O/6Agua-BF3/acidity/water CONF57
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498552
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: -783.144553006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4593 2.2629 -2.7917 5.7271

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8912 -85.6704 -72.9819 -9.7780 0.4854 0.0797

JOB |

Energies

Energy Value Units
SCF Done: -783.144553006 Eh
Zero-point correction 0.147930 Eh
Thermal correction to Energy 0.167079 Eh
Thermal correction to Enthalpy 0.168023 Eh
Thermal correction to Gibbs Free Energy 0.099141 Eh
Sum of electronic and zero-point Energies -782.996623 Eh
Sum of electronic and thermal Energies -782.977474 Eh
Sum of electronic and thermal Enthalpies -782.976530 Eh
Sum of electronic and thermal Free Energies -783.045412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4593 2.2629 -2.7917 5.7271

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8912 -85.6704 -72.9819 -9.7780 0.4854 0.0797

JOB |

Energies

Energy Value Units
SCF Done: -783.144553006 Eh

Energy Value Units
HF -783.144553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4593 2.2629 -2.7917 5.7271

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8912 -85.6704 -72.9819 -9.7780 0.4854 0.0797

JOB |

Energies

Energy Value Units
SCF Done: -783.144553006 Eh

Energy Value Units
HF -783.144553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4593 2.2629 -2.7917 5.7271

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8912 -85.6704 -72.9819 -9.7780 0.4854 0.0797

JOB |

Energies

Energy Value Units
SCF Done: -783.182195064 Eh

Energy Value Units
HF -783.1821951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4195 2.2657 -2.7149 5.6600

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4854 -84.7862 -72.1768 -9.1603 0.3603 0.1582

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