GENERAL INFO

Title: /6H2O/6Agua-BF3/basicity/gas CONF102
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498368
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: -783.900360466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3883 -1.1499 -0.9422 1.5365

Quadrupole moment

XX YY ZZ XY XZ YZ
52.7089 -38.4523 -52.4265 8.8415 1.7318 2.6199

JOB |

Energies

Energy Value Units
SCF Done: -783.900360466 Eh
Zero-point correction 0.171568 Eh
Thermal correction to Energy 0.191927 Eh
Thermal correction to Enthalpy 0.192871 Eh
Thermal correction to Gibbs Free Energy 0.117902 Eh
Sum of electronic and zero-point Energies -783.728793 Eh
Sum of electronic and thermal Energies -783.708434 Eh
Sum of electronic and thermal Enthalpies -783.707489 Eh
Sum of electronic and thermal Free Energies -783.782458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3883 -1.1499 -0.9422 1.5365

Quadrupole moment

XX YY ZZ XY XZ YZ
52.7089 -38.4523 -52.4265 8.8415 1.7318 2.6199

JOB |

Energies

Energy Value Units
SCF Done: -783.900360466 Eh

Energy Value Units
HF -783.9003605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3883 -1.1499 -0.9422 1.5365

Quadrupole moment

XX YY ZZ XY XZ YZ
52.7089 -38.4523 -52.4265 8.8415 1.7318 2.6199

JOB |

Energies

Energy Value Units
SCF Done: -783.900360466 Eh

Energy Value Units
HF -783.9003605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3883 -1.1499 -0.9422 1.5365

Quadrupole moment

XX YY ZZ XY XZ YZ
52.7089 -38.4523 -52.4265 8.8415 1.7318 2.6199

JOB |

Energies

Energy Value Units
SCF Done: -783.942932067 Eh

Energy Value Units
HF -783.9429321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4767 -1.1575 -0.8558 1.5164

Quadrupole moment

XX YY ZZ XY XZ YZ
51.8820 -38.4568 -51.9925 8.4783 1.8536 2.4040

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