GENERAL INFO

Title: /6H2O/6Agua-BF3/basicity/gas CONF41
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498427
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: -783.902070455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9250 0.7339 0.7020 3.0963

Quadrupole moment

XX YY ZZ XY XZ YZ
21.4258 -34.6836 -52.7422 3.4723 3.7020 -1.0609

JOB |

Energies

Energy Value Units
SCF Done: -783.902070455 Eh
Zero-point correction 0.172271 Eh
Thermal correction to Energy 0.192338 Eh
Thermal correction to Enthalpy 0.193282 Eh
Thermal correction to Gibbs Free Energy 0.120562 Eh
Sum of electronic and zero-point Energies -783.729799 Eh
Sum of electronic and thermal Energies -783.709732 Eh
Sum of electronic and thermal Enthalpies -783.708788 Eh
Sum of electronic and thermal Free Energies -783.781508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9250 0.7339 0.7020 3.0963

Quadrupole moment

XX YY ZZ XY XZ YZ
21.4258 -34.6836 -52.7422 3.4723 3.7020 -1.0609

JOB |

Energies

Energy Value Units
SCF Done: -783.902070455 Eh

Energy Value Units
HF -783.9020705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9250 0.7339 0.7020 3.0963

Quadrupole moment

XX YY ZZ XY XZ YZ
21.4258 -34.6836 -52.7422 3.4723 3.7020 -1.0609

JOB |

Energies

Energy Value Units
SCF Done: -783.902070455 Eh

Energy Value Units
HF -783.9020705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9250 0.7339 0.7020 3.0963

Quadrupole moment

XX YY ZZ XY XZ YZ
21.4258 -34.6836 -52.7422 3.4723 3.7020 -1.0609

JOB |

Energies

Energy Value Units
SCF Done: -783.944240476 Eh

Energy Value Units
HF -783.9442405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7692 0.7352 0.7078 2.9513

Quadrupole moment

XX YY ZZ XY XZ YZ
21.5907 -34.9189 -52.2996 3.0511 3.2972 -0.9471

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