GENERAL INFO

Title: /6H2O/6Agua-BF3/basicity/water CONF34
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498253
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: -784.018732755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7554 0.9557 2.2036 4.4578

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.1325 -43.9136 -55.9110 -7.1871 3.6331 -2.4471

JOB |

Energies

Energy Value Units
SCF Done: -784.018732755 Eh
Zero-point correction 0.172645 Eh
Thermal correction to Energy 0.190926 Eh
Thermal correction to Enthalpy 0.191871 Eh
Thermal correction to Gibbs Free Energy 0.125801 Eh
Sum of electronic and zero-point Energies -783.846087 Eh
Sum of electronic and thermal Energies -783.827806 Eh
Sum of electronic and thermal Enthalpies -783.826862 Eh
Sum of electronic and thermal Free Energies -783.892932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7554 0.9557 2.2036 4.4578

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.1325 -43.9136 -55.9110 -7.1871 3.6331 -2.4471

JOB |

Energies

Energy Value Units
SCF Done: -784.018732755 Eh

Energy Value Units
HF -784.0187328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7554 0.9557 2.2036 4.4578

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.1325 -43.9136 -55.9110 -7.1871 3.6331 -2.4471

JOB |

Energies

Energy Value Units
SCF Done: -784.018732755 Eh

Energy Value Units
HF -784.0187328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7554 0.9557 2.2036 4.4578

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.1325 -43.9136 -55.9110 -7.1871 3.6331 -2.4471

JOB |

Energies

Energy Value Units
SCF Done: -784.057315386 Eh

Energy Value Units
HF -784.0573154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6469 1.0398 2.2167 4.3926

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.7648 -43.6669 -55.2805 -6.7151 3.3582 -2.3822

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