GENERAL INFO

Title: /6H2O/6Agua-BF3/acidity/water CONF35
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498530
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: -783.147975396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8769 0.6777 2.7362 4.0277

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3803 -82.1763 -64.5067 -0.2538 8.9246 -9.3939

JOB |

Energies

Energy Value Units
SCF Done: -783.147975396 Eh
Zero-point correction 0.149325 Eh
Thermal correction to Energy 0.167374 Eh
Thermal correction to Enthalpy 0.168318 Eh
Thermal correction to Gibbs Free Energy 0.104164 Eh
Sum of electronic and zero-point Energies -782.998650 Eh
Sum of electronic and thermal Energies -782.980602 Eh
Sum of electronic and thermal Enthalpies -782.979657 Eh
Sum of electronic and thermal Free Energies -783.043811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8769 0.6777 2.7362 4.0277

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3803 -82.1763 -64.5067 -0.2538 8.9246 -9.3939

JOB |

Energies

Energy Value Units
SCF Done: -783.147975396 Eh

Energy Value Units
HF -783.1479754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8769 0.6777 2.7362 4.0277

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3803 -82.1763 -64.5067 -0.2538 8.9246 -9.3939

JOB |

Energies

Energy Value Units
SCF Done: -783.147975396 Eh

Energy Value Units
HF -783.1479754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8769 0.6777 2.7362 4.0277

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3803 -82.1763 -64.5067 -0.2538 8.9246 -9.3939

JOB |

Energies

Energy Value Units
SCF Done: -783.185007059 Eh

Energy Value Units
HF -783.1850071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0384 0.6648 2.6420 4.0809

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0632 -81.0765 -64.0425 -0.3498 8.6621 -8.9837

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