GENERAL INFO

Title: /6H2O/6Agua-BF3/acidity/water CONF59
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498554
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: -783.145089880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0761 -0.4409 -1.9395 4.5355

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8002 -93.7400 -71.7797 -5.1208 -2.2360 2.7494

JOB |

Energies

Energy Value Units
SCF Done: -783.145089880 Eh
Zero-point correction 0.148211 Eh
Thermal correction to Energy 0.167251 Eh
Thermal correction to Enthalpy 0.168195 Eh
Thermal correction to Gibbs Free Energy 0.101030 Eh
Sum of electronic and zero-point Energies -782.996878 Eh
Sum of electronic and thermal Energies -782.977839 Eh
Sum of electronic and thermal Enthalpies -782.976895 Eh
Sum of electronic and thermal Free Energies -783.044060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0761 -0.4409 -1.9395 4.5355

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8002 -93.7400 -71.7797 -5.1208 -2.2360 2.7494

JOB |

Energies

Energy Value Units
SCF Done: -783.145089880 Eh

Energy Value Units
HF -783.1450899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0761 -0.4409 -1.9395 4.5355

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8002 -93.7400 -71.7797 -5.1208 -2.2360 2.7494

JOB |

Energies

Energy Value Units
SCF Done: -783.145089880 Eh

Energy Value Units
HF -783.1450899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0761 -0.4409 -1.9395 4.5355

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8002 -93.7400 -71.7797 -5.1208 -2.2360 2.7494

JOB |

Energies

Energy Value Units
SCF Done: -783.182792165 Eh

Energy Value Units
HF -783.1827922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0732 -0.3359 -1.9122 4.5123

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9789 -92.3349 -71.0175 -4.7695 -2.2458 2.7111

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