GENERAL INFO

Title: /6H2O/6Agua-BF3/acidity/gas CONF19
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498524
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: -783.052644717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1041 1.2520 0.1704 3.3514

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2572 -83.5148 -74.8871 -1.7346 -1.5256 1.3519

JOB |

Energies

Energy Value Units
SCF Done: -783.052644717 Eh
Zero-point correction 0.154354 Eh
Thermal correction to Energy 0.172030 Eh
Thermal correction to Enthalpy 0.172974 Eh
Thermal correction to Gibbs Free Energy 0.108647 Eh
Sum of electronic and zero-point Energies -782.898291 Eh
Sum of electronic and thermal Energies -782.880615 Eh
Sum of electronic and thermal Enthalpies -782.879671 Eh
Sum of electronic and thermal Free Energies -782.943998 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1041 1.2520 0.1704 3.3514

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2572 -83.5148 -74.8871 -1.7346 -1.5256 1.3519

JOB |

Energies

Energy Value Units
SCF Done: -783.052644717 Eh

Energy Value Units
HF -783.0526447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1041 1.2520 0.1704 3.3514

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2572 -83.5148 -74.8871 -1.7346 -1.5256 1.3519

JOB |

Energies

Energy Value Units
SCF Done: -783.052644717 Eh

Energy Value Units
HF -783.0526447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1041 1.2520 0.1704 3.3514

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2572 -83.5148 -74.8871 -1.7346 -1.5256 1.3519

JOB |

Energies

Energy Value Units
SCF Done: -783.093508946 Eh

Energy Value Units
HF -783.0935089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7515 1.2491 0.1833 3.0273

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7038 -82.4518 -74.1017 -1.7965 -1.4499 1.2785

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