GENERAL INFO

Title: /6H2O/6Agua-BF3/basicity/gas CONF67
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498447
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: -783.898342586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5587 1.5268 -1.4664 4.1407

Quadrupole moment

XX YY ZZ XY XZ YZ
22.6229 -42.8882 -50.0169 -0.1577 -7.6108 -0.3352

JOB |

Energies

Energy Value Units
SCF Done: -783.898342586 Eh
Zero-point correction 0.171731 Eh
Thermal correction to Energy 0.191401 Eh
Thermal correction to Enthalpy 0.192345 Eh
Thermal correction to Gibbs Free Energy 0.121031 Eh
Sum of electronic and zero-point Energies -783.726612 Eh
Sum of electronic and thermal Energies -783.706942 Eh
Sum of electronic and thermal Enthalpies -783.705997 Eh
Sum of electronic and thermal Free Energies -783.777312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5587 1.5268 -1.4664 4.1407

Quadrupole moment

XX YY ZZ XY XZ YZ
22.6229 -42.8883 -50.0169 -0.1577 -7.6108 -0.3352

JOB |

Energies

Energy Value Units
SCF Done: -783.898342586 Eh

Energy Value Units
HF -783.8983426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5587 1.5268 -1.4664 4.1407

Quadrupole moment

XX YY ZZ XY XZ YZ
22.6229 -42.8883 -50.0169 -0.1577 -7.6108 -0.3352

JOB |

Energies

Energy Value Units
SCF Done: -783.898342586 Eh

Energy Value Units
HF -783.8983426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5587 1.5268 -1.4664 4.1407

Quadrupole moment

XX YY ZZ XY XZ YZ
22.6229 -42.8883 -50.0169 -0.1577 -7.6108 -0.3352

JOB |

Energies

Energy Value Units
SCF Done: -783.940969082 Eh

Energy Value Units
HF -783.9409691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5008 1.4975 -1.4556 4.0764

Quadrupole moment

XX YY ZZ XY XZ YZ
22.9302 -42.5516 -49.8674 -0.0296 -7.2209 -0.1848

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