GENERAL INFO

Title: /6H2O/6Agua-BF3/acidity/gas CONF20
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498563
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: -783.052090264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3820 -2.0652 -1.2674 2.4531

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5829 -77.3413 -74.2458 3.7963 1.1863 4.0087

JOB |

Energies

Energy Value Units
SCF Done: -783.052090264 Eh
Zero-point correction 0.153294 Eh
Thermal correction to Energy 0.171615 Eh
Thermal correction to Enthalpy 0.172559 Eh
Thermal correction to Gibbs Free Energy 0.106100 Eh
Sum of electronic and zero-point Energies -782.898796 Eh
Sum of electronic and thermal Energies -782.880475 Eh
Sum of electronic and thermal Enthalpies -782.879531 Eh
Sum of electronic and thermal Free Energies -782.945991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3820 -2.0652 -1.2674 2.4531

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5829 -77.3413 -74.2458 3.7963 1.1863 4.0087

JOB |

Energies

Energy Value Units
SCF Done: -783.052090264 Eh

Energy Value Units
HF -783.0520903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3820 -2.0652 -1.2674 2.4531

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5829 -77.3413 -74.2458 3.7963 1.1863 4.0087

JOB |

Energies

Energy Value Units
SCF Done: -783.052090264 Eh

Energy Value Units
HF -783.0520903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3820 -2.0652 -1.2674 2.4531

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5829 -77.3413 -74.2458 3.7963 1.1863 4.0087

JOB |

Energies

Energy Value Units
SCF Done: -783.093068601 Eh

Energy Value Units
HF -783.0930686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2486 -1.8942 -1.2080 2.2603

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2710 -76.4435 -73.6730 3.6779 1.1775 3.8379

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