GENERAL INFO

Title: /6H2O/6Agua-BF3/acidity/water CONF4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498534
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: -783.146784364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2173 -1.5964 -0.9192 2.8827

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9825 -77.0417 -84.9128 5.2009 0.0741 2.5440

JOB |

Energies

Energy Value Units
SCF Done: -783.146784364 Eh
Zero-point correction 0.149142 Eh
Thermal correction to Energy 0.167461 Eh
Thermal correction to Enthalpy 0.168406 Eh
Thermal correction to Gibbs Free Energy 0.102885 Eh
Sum of electronic and zero-point Energies -782.997642 Eh
Sum of electronic and thermal Energies -782.979323 Eh
Sum of electronic and thermal Enthalpies -782.978379 Eh
Sum of electronic and thermal Free Energies -783.043900 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2173 -1.5964 -0.9192 2.8827

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9825 -77.0417 -84.9128 5.2009 0.0741 2.5440

JOB |

Energies

Energy Value Units
SCF Done: -783.146784364 Eh

Energy Value Units
HF -783.1467844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2173 -1.5964 -0.9192 2.8827

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9825 -77.0417 -84.9128 5.2009 0.0741 2.5440

JOB |

Energies

Energy Value Units
SCF Done: -783.146784364 Eh

Energy Value Units
HF -783.1467844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2173 -1.5964 -0.9192 2.8827

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9825 -77.0417 -84.9128 5.2009 0.0741 2.5440

JOB |

Energies

Energy Value Units
SCF Done: -783.184220909 Eh

Energy Value Units
HF -783.1842209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3626 -1.5319 -0.8717 2.9476

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1029 -76.0700 -83.7737 4.9765 0.1841 2.4335

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