GENERAL INFO

Title: /6H2O/6Agua-BF3/basicity/water CONF24
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498233
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -784.017096036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3434 1.8403 0.4673 2.3259

Quadrupole moment

XX YY ZZ XY XZ YZ
34.6121 -39.4895 -65.8982 4.4403 11.1326 -0.3929

JOB |

Energies

Energy Value Units
SCF Done: -784.017096036 Eh
Zero-point correction 0.171911 Eh
Thermal correction to Energy 0.190510 Eh
Thermal correction to Enthalpy 0.191454 Eh
Thermal correction to Gibbs Free Energy 0.123657 Eh
Sum of electronic and zero-point Energies -783.845185 Eh
Sum of electronic and thermal Energies -783.826586 Eh
Sum of electronic and thermal Enthalpies -783.825642 Eh
Sum of electronic and thermal Free Energies -783.893439 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3434 1.8403 0.4673 2.3259

Quadrupole moment

XX YY ZZ XY XZ YZ
34.6121 -39.4895 -65.8982 4.4403 11.1326 -0.3929

JOB |

Energies

Energy Value Units
SCF Done: -784.017096036 Eh

Energy Value Units
HF -784.017096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3434 1.8403 0.4673 2.3259

Quadrupole moment

XX YY ZZ XY XZ YZ
34.6121 -39.4895 -65.8982 4.4403 11.1326 -0.3929

JOB |

Energies

Energy Value Units
SCF Done: -784.017096036 Eh

Energy Value Units
HF -784.017096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3434 1.8403 0.4673 2.3259

Quadrupole moment

XX YY ZZ XY XZ YZ
34.6121 -39.4895 -65.8982 4.4403 11.1326 -0.3929

JOB |

Energies

Energy Value Units
SCF Done: -784.055869021 Eh

Energy Value Units
HF -784.055869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3201 1.7994 0.4408 2.2748

Quadrupole moment

XX YY ZZ XY XZ YZ
35.0510 -39.3104 -65.1722 4.3661 10.6661 -0.3288

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