GENERAL INFO

Title: /6H2O/6Agua-BF3/basicity/gas CONF81
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498502
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: -783.902111420 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8654 0.6913 0.7141 3.9912

Quadrupole moment

XX YY ZZ XY XZ YZ
22.5925 -37.3055 -49.8331 7.6105 1.9173 0.8772

JOB |

Energies

Energy Value Units
SCF Done: -783.902111420 Eh
Zero-point correction 0.171978 Eh
Thermal correction to Energy 0.191509 Eh
Thermal correction to Enthalpy 0.192453 Eh
Thermal correction to Gibbs Free Energy 0.120853 Eh
Sum of electronic and zero-point Energies -783.730133 Eh
Sum of electronic and thermal Energies -783.710602 Eh
Sum of electronic and thermal Enthalpies -783.709658 Eh
Sum of electronic and thermal Free Energies -783.781259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8654 0.6913 0.7141 3.9912

Quadrupole moment

XX YY ZZ XY XZ YZ
22.5925 -37.3055 -49.8331 7.6105 1.9173 0.8772

JOB |

Energies

Energy Value Units
SCF Done: -783.902111420 Eh

Energy Value Units
HF -783.9021114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8654 0.6913 0.7141 3.9912

Quadrupole moment

XX YY ZZ XY XZ YZ
22.5925 -37.3055 -49.8331 7.6105 1.9173 0.8772

JOB |

Energies

Energy Value Units
SCF Done: -783.902111420 Eh

Energy Value Units
HF -783.9021114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8654 0.6913 0.7141 3.9912

Quadrupole moment

XX YY ZZ XY XZ YZ
22.5925 -37.3055 -49.8331 7.6105 1.9173 0.8772

JOB |

Energies

Energy Value Units
SCF Done: -783.944677575 Eh

Energy Value Units
HF -783.9446776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8278 0.6234 0.6590 3.9339

Quadrupole moment

XX YY ZZ XY XZ YZ
22.8332 -37.5285 -49.2691 7.4677 1.9256 0.7937

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