GENERAL INFO

Title: /6H2O/6Agua-BF3/acidity/gas CONF15
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498518
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

JOB |

Energies

Energy Value Units
SCF Done: -783.052931068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6277 0.1291 -1.1094 2.8552

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4755 -86.6482 -69.2107 -0.5666 2.4569 3.7767

JOB |

Energies

Energy Value Units
SCF Done: -783.052931068 Eh
Zero-point correction 0.154345 Eh
Thermal correction to Energy 0.172058 Eh
Thermal correction to Enthalpy 0.173002 Eh
Thermal correction to Gibbs Free Energy 0.109188 Eh
Sum of electronic and zero-point Energies -782.898586 Eh
Sum of electronic and thermal Energies -782.880873 Eh
Sum of electronic and thermal Enthalpies -782.879929 Eh
Sum of electronic and thermal Free Energies -782.943743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6277 0.1291 -1.1094 2.8552

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4756 -86.6482 -69.2107 -0.5666 2.4569 3.7767

JOB |

Energies

Energy Value Units
SCF Done: -783.052931068 Eh

Energy Value Units
HF -783.0529311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6277 0.1291 -1.1094 2.8552

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4755 -86.6482 -69.2107 -0.5666 2.4569 3.7767

JOB |

Energies

Energy Value Units
SCF Done: -783.052931068 Eh

Energy Value Units
HF -783.0529311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6277 0.1291 -1.1094 2.8552

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4755 -86.6482 -69.2107 -0.5666 2.4569 3.7767

JOB |

Energies

Energy Value Units
SCF Done: -783.094454801 Eh

Energy Value Units
HF -783.0944548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3406 0.1950 -1.0493 2.5725

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8863 -85.4278 -68.6896 -0.7379 2.4150 3.6598

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