GENERAL INFO

Title: /6H2O/6Agua-BF3/basicity/gas CONF101
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498366
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: -783.900116516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0994 -0.8826 0.8013 1.6217

Quadrupole moment

XX YY ZZ XY XZ YZ
67.5963 -43.7564 -55.1288 8.4960 0.5806 -5.5281

JOB |

Energies

Energy Value Units
SCF Done: -783.900116516 Eh
Zero-point correction 0.171552 Eh
Thermal correction to Energy 0.191821 Eh
Thermal correction to Enthalpy 0.192765 Eh
Thermal correction to Gibbs Free Energy 0.118267 Eh
Sum of electronic and zero-point Energies -783.728564 Eh
Sum of electronic and thermal Energies -783.708295 Eh
Sum of electronic and thermal Enthalpies -783.707351 Eh
Sum of electronic and thermal Free Energies -783.781849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0994 -0.8826 0.8013 1.6217

Quadrupole moment

XX YY ZZ XY XZ YZ
67.5963 -43.7564 -55.1288 8.4960 0.5806 -5.5281

JOB |

Energies

Energy Value Units
SCF Done: -783.900116516 Eh

Energy Value Units
HF -783.9001165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0994 -0.8826 0.8013 1.6217

Quadrupole moment

XX YY ZZ XY XZ YZ
67.5963 -43.7564 -55.1288 8.4960 0.5806 -5.5281

JOB |

Energies

Energy Value Units
SCF Done: -783.900116516 Eh

Energy Value Units
HF -783.9001165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0994 -0.8826 0.8013 1.6217

Quadrupole moment

XX YY ZZ XY XZ YZ
67.5963 -43.7564 -55.1288 8.4960 0.5806 -5.5281

JOB |

Energies

Energy Value Units
SCF Done: -783.942738542 Eh

Energy Value Units
HF -783.9427385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1774 -0.9433 0.7932 1.7045

Quadrupole moment

XX YY ZZ XY XZ YZ
66.3208 -43.4691 -54.6877 7.9872 0.7096 -5.2711

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