GENERAL INFO

Title: /6H2O/6Agua-BF3/acidity/water CONF23
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498486
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: -783.142526411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8239 -1.4327 1.5801 2.2865

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3240 -71.6628 -75.0562 -15.5834 -3.3284 -1.1322

JOB |

Energies

Energy Value Units
SCF Done: -783.142526411 Eh
Zero-point correction 0.147338 Eh
Thermal correction to Energy 0.166917 Eh
Thermal correction to Enthalpy 0.167861 Eh
Thermal correction to Gibbs Free Energy 0.097034 Eh
Sum of electronic and zero-point Energies -782.995189 Eh
Sum of electronic and thermal Energies -782.975610 Eh
Sum of electronic and thermal Enthalpies -782.974665 Eh
Sum of electronic and thermal Free Energies -783.045492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8239 -1.4327 1.5801 2.2865

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3240 -71.6628 -75.0562 -15.5834 -3.3284 -1.1322

JOB |

Energies

Energy Value Units
SCF Done: -783.142526411 Eh

Energy Value Units
HF -783.1425264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8239 -1.4327 1.5801 2.2865

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3240 -71.6628 -75.0562 -15.5834 -3.3284 -1.1322

JOB |

Energies

Energy Value Units
SCF Done: -783.142526411 Eh

Energy Value Units
HF -783.1425264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8239 -1.4327 1.5801 2.2865

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3240 -71.6628 -75.0562 -15.5834 -3.3284 -1.1322

JOB |

Energies

Energy Value Units
SCF Done: -783.180353259 Eh

Energy Value Units
HF -783.1803533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9199 -1.3103 1.5232 2.2098

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5284 -70.9417 -74.3493 -14.7715 -3.2621 -1.0679

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