GENERAL INFO

Title: /6H2O/6Agua-BF3/basicity/gas CONF28
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498390
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: -783.901733840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0537 -1.4209 0.6008 3.4213

Quadrupole moment

XX YY ZZ XY XZ YZ
29.5232 -44.9183 -44.7067 5.5506 -1.4591 3.1754

JOB |

Energies

Energy Value Units
SCF Done: -783.901733840 Eh
Zero-point correction 0.170868 Eh
Thermal correction to Energy 0.190468 Eh
Thermal correction to Enthalpy 0.191412 Eh
Thermal correction to Gibbs Free Energy 0.119356 Eh
Sum of electronic and zero-point Energies -783.730866 Eh
Sum of electronic and thermal Energies -783.711266 Eh
Sum of electronic and thermal Enthalpies -783.710322 Eh
Sum of electronic and thermal Free Energies -783.782378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0537 -1.4209 0.6008 3.4213

Quadrupole moment

XX YY ZZ XY XZ YZ
29.5232 -44.9183 -44.7066 5.5506 -1.4591 3.1754

JOB |

Energies

Energy Value Units
SCF Done: -783.901733840 Eh

Energy Value Units
HF -783.9017338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0537 -1.4209 0.6008 3.4213

Quadrupole moment

XX YY ZZ XY XZ YZ
29.5232 -44.9183 -44.7066 5.5506 -1.4591 3.1754

JOB |

Energies

Energy Value Units
SCF Done: -783.901733840 Eh

Energy Value Units
HF -783.9017338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0537 -1.4209 0.6008 3.4213

Quadrupole moment

XX YY ZZ XY XZ YZ
29.5232 -44.9183 -44.7066 5.5506 -1.4591 3.1754

JOB |

Energies

Energy Value Units
SCF Done: -783.944126542 Eh

Energy Value Units
HF -783.9441265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9786 -1.4310 0.5806 3.3551

Quadrupole moment

XX YY ZZ XY XZ YZ
29.6638 -44.6235 -44.5032 5.2326 -1.5624 3.0964

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