GENERAL INFO

Title: /6H2O/6Agua-BF3/basicity/gas CONF56
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498439
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: -783.901572054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1621 1.2757 0.9371 2.6796

Quadrupole moment

XX YY ZZ XY XZ YZ
14.8830 -39.4923 -47.0445 5.5179 3.0372 -5.9991

JOB |

Energies

Energy Value Units
SCF Done: -783.901572054 Eh
Zero-point correction 0.172226 Eh
Thermal correction to Energy 0.192274 Eh
Thermal correction to Enthalpy 0.193218 Eh
Thermal correction to Gibbs Free Energy 0.120413 Eh
Sum of electronic and zero-point Energies -783.729346 Eh
Sum of electronic and thermal Energies -783.709298 Eh
Sum of electronic and thermal Enthalpies -783.708354 Eh
Sum of electronic and thermal Free Energies -783.781159 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1621 1.2757 0.9371 2.6796

Quadrupole moment

XX YY ZZ XY XZ YZ
14.8830 -39.4923 -47.0445 5.5179 3.0372 -5.9991

JOB |

Energies

Energy Value Units
SCF Done: -783.901572054 Eh

Energy Value Units
HF -783.9015721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1621 1.2757 0.9371 2.6796

Quadrupole moment

XX YY ZZ XY XZ YZ
14.8830 -39.4923 -47.0445 5.5179 3.0372 -5.9991

JOB |

Energies

Energy Value Units
SCF Done: -783.901572054 Eh

Energy Value Units
HF -783.9015721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1621 1.2757 0.9371 2.6796

Quadrupole moment

XX YY ZZ XY XZ YZ
14.8830 -39.4923 -47.0445 5.5179 3.0372 -5.9991

JOB |

Energies

Energy Value Units
SCF Done: -783.943814346 Eh

Energy Value Units
HF -783.9438143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1078 1.3124 0.9454 2.6569

Quadrupole moment

XX YY ZZ XY XZ YZ
14.6600 -39.1547 -46.9062 4.7949 2.7796 -5.6652

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