GENERAL INFO

Title: /6H2O/6Agua-BF3/basicity/gas CONF29
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498392
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H13BF3O6
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: -783.902111423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8633 -0.7094 -0.7146 3.9924

Quadrupole moment

XX YY ZZ XY XZ YZ
22.5500 -37.2796 -49.8513 -7.6183 -1.8806 0.8193

JOB |

Energies

Energy Value Units
SCF Done: -783.902111423 Eh
Zero-point correction 0.171981 Eh
Thermal correction to Energy 0.191508 Eh
Thermal correction to Enthalpy 0.192452 Eh
Thermal correction to Gibbs Free Energy 0.120878 Eh
Sum of electronic and zero-point Energies -783.730131 Eh
Sum of electronic and thermal Energies -783.710603 Eh
Sum of electronic and thermal Enthalpies -783.709659 Eh
Sum of electronic and thermal Free Energies -783.781234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8633 -0.7094 -0.7146 3.9924

Quadrupole moment

XX YY ZZ XY XZ YZ
22.5500 -37.2796 -49.8513 -7.6183 -1.8806 0.8193

JOB |

Energies

Energy Value Units
SCF Done: -783.902111423 Eh

Energy Value Units
HF -783.9021114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8633 -0.7094 -0.7146 3.9924

Quadrupole moment

XX YY ZZ XY XZ YZ
22.5500 -37.2796 -49.8513 -7.6183 -1.8806 0.8193

JOB |

Energies

Energy Value Units
SCF Done: -783.902111423 Eh

Energy Value Units
HF -783.9021114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8633 -0.7094 -0.7146 3.9924

Quadrupole moment

XX YY ZZ XY XZ YZ
22.5500 -37.2796 -49.8513 -7.6183 -1.8806 0.8193

JOB |

Energies

Energy Value Units
SCF Done: -783.944676848 Eh

Energy Value Units
HF -783.9446768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8256 -0.6406 -0.6599 3.9346

Quadrupole moment

XX YY ZZ XY XZ YZ
22.7924 -37.5049 -49.2855 -7.4749 -1.8899 0.7404

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