GENERAL INFO

Title: /6H2O/6Agua-BF3/basicity/water CONF12
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498194
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: -784.018470555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0135 2.0179 1.0254 2.4800

Quadrupole moment

XX YY ZZ XY XZ YZ
-2.4381 -38.6844 -60.6862 -7.0138 -2.5452 -1.6798

JOB |

Energies

Energy Value Units
SCF Done: -784.018470555 Eh
Zero-point correction 0.171804 Eh
Thermal correction to Energy 0.190010 Eh
Thermal correction to Enthalpy 0.190954 Eh
Thermal correction to Gibbs Free Energy 0.124535 Eh
Sum of electronic and zero-point Energies -783.846666 Eh
Sum of electronic and thermal Energies -783.828461 Eh
Sum of electronic and thermal Enthalpies -783.827516 Eh
Sum of electronic and thermal Free Energies -783.893936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0135 2.0179 1.0254 2.4800

Quadrupole moment

XX YY ZZ XY XZ YZ
-2.4381 -38.6844 -60.6862 -7.0138 -2.5452 -1.6798

JOB |

Energies

Energy Value Units
SCF Done: -784.018470555 Eh

Energy Value Units
HF -784.0184706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0135 2.0179 1.0254 2.4800

Quadrupole moment

XX YY ZZ XY XZ YZ
-2.4381 -38.6844 -60.6862 -7.0138 -2.5452 -1.6798

JOB |

Energies

Energy Value Units
SCF Done: -784.018470555 Eh

Energy Value Units
HF -784.0184706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0135 2.0179 1.0254 2.4800

Quadrupole moment

XX YY ZZ XY XZ YZ
-2.4381 -38.6844 -60.6862 -7.0138 -2.5452 -1.6798

JOB |

Energies

Energy Value Units
SCF Done: -784.057142699 Eh

Energy Value Units
HF -784.0571427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9471 2.0839 1.1367 2.5557

Quadrupole moment

XX YY ZZ XY XZ YZ
-1.2299 -38.6954 -59.9225 -6.6112 -2.5710 -1.7213

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