GENERAL INFO

Title: /6H2O/6Agua-BF3/basicity/gas CONF8
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498459
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: -783.902174645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5132 1.6175 0.2580 3.8763

Quadrupole moment

XX YY ZZ XY XZ YZ
17.2718 -32.3275 -49.0369 -6.7342 -1.7925 1.0887

JOB |

Energies

Energy Value Units
SCF Done: -783.902174645 Eh
Zero-point correction 0.171652 Eh
Thermal correction to Energy 0.191293 Eh
Thermal correction to Enthalpy 0.192237 Eh
Thermal correction to Gibbs Free Energy 0.119870 Eh
Sum of electronic and zero-point Energies -783.730522 Eh
Sum of electronic and thermal Energies -783.710882 Eh
Sum of electronic and thermal Enthalpies -783.709937 Eh
Sum of electronic and thermal Free Energies -783.782305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5132 1.6175 0.2580 3.8763

Quadrupole moment

XX YY ZZ XY XZ YZ
17.2718 -32.3275 -49.0369 -6.7342 -1.7925 1.0887

JOB |

Energies

Energy Value Units
SCF Done: -783.902174645 Eh

Energy Value Units
HF -783.9021746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5132 1.6175 0.2580 3.8763

Quadrupole moment

XX YY ZZ XY XZ YZ
17.2718 -32.3275 -49.0369 -6.7342 -1.7925 1.0887

JOB |

Energies

Energy Value Units
SCF Done: -783.902174645 Eh

Energy Value Units
HF -783.9021746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5132 1.6175 0.2580 3.8763

Quadrupole moment

XX YY ZZ XY XZ YZ
17.2718 -32.3275 -49.0369 -6.7342 -1.7925 1.0887

JOB |

Energies

Energy Value Units
SCF Done: -783.944777887 Eh

Energy Value Units
HF -783.9447779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4779 1.6305 0.1637 3.8446

Quadrupole moment

XX YY ZZ XY XZ YZ
17.5717 -32.4507 -48.7020 -6.4913 -1.9361 1.0206

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