GENERAL INFO

Title: /6H2O/6Agua-BF3/basicity/gas CONF39
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498421
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: -783.901980421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3333 0.6573 -0.2138 2.4336

Quadrupole moment

XX YY ZZ XY XZ YZ
26.1734 -36.6696 -55.2799 5.2699 0.1453 4.3389

JOB |

Energies

Energy Value Units
SCF Done: -783.901980421 Eh
Zero-point correction 0.172333 Eh
Thermal correction to Energy 0.192286 Eh
Thermal correction to Enthalpy 0.193230 Eh
Thermal correction to Gibbs Free Energy 0.120479 Eh
Sum of electronic and zero-point Energies -783.729647 Eh
Sum of electronic and thermal Energies -783.709695 Eh
Sum of electronic and thermal Enthalpies -783.708751 Eh
Sum of electronic and thermal Free Energies -783.781501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3333 0.6573 -0.2138 2.4336

Quadrupole moment

XX YY ZZ XY XZ YZ
26.1735 -36.6696 -55.2799 5.2699 0.1453 4.3389

JOB |

Energies

Energy Value Units
SCF Done: -783.901980421 Eh

Energy Value Units
HF -783.9019804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3333 0.6573 -0.2138 2.4336

Quadrupole moment

XX YY ZZ XY XZ YZ
26.1735 -36.6696 -55.2799 5.2699 0.1453 4.3389

JOB |

Energies

Energy Value Units
SCF Done: -783.901980421 Eh

Energy Value Units
HF -783.9019804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3333 0.6573 -0.2138 2.4336

Quadrupole moment

XX YY ZZ XY XZ YZ
26.1735 -36.6696 -55.2799 5.2699 0.1453 4.3389

JOB |

Energies

Energy Value Units
SCF Done: -783.944147353 Eh

Energy Value Units
HF -783.9441474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2498 0.7030 -0.2901 2.3749

Quadrupole moment

XX YY ZZ XY XZ YZ
25.8526 -36.5802 -54.8067 4.6642 0.2797 4.0595

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