GENERAL INFO

Title: /6H2O/6Agua-BF3/basicity/water CONF4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498263
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: -784.018075388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2690 -1.2716 -1.0124 1.6475

Quadrupole moment

XX YY ZZ XY XZ YZ
-0.6266 -51.9081 -49.9544 6.3158 4.0439 -4.8598

JOB |

Energies

Energy Value Units
SCF Done: -784.018075388 Eh
Zero-point correction 0.171994 Eh
Thermal correction to Energy 0.190149 Eh
Thermal correction to Enthalpy 0.191093 Eh
Thermal correction to Gibbs Free Energy 0.124852 Eh
Sum of electronic and zero-point Energies -783.846081 Eh
Sum of electronic and thermal Energies -783.827926 Eh
Sum of electronic and thermal Enthalpies -783.826982 Eh
Sum of electronic and thermal Free Energies -783.893223 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2690 -1.2716 -1.0124 1.6475

Quadrupole moment

XX YY ZZ XY XZ YZ
-0.6266 -51.9081 -49.9544 6.3158 4.0439 -4.8598

JOB |

Energies

Energy Value Units
SCF Done: -784.018075388 Eh

Energy Value Units
HF -784.0180754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2690 -1.2716 -1.0124 1.6475

Quadrupole moment

XX YY ZZ XY XZ YZ
-0.6266 -51.9081 -49.9544 6.3158 4.0439 -4.8598

JOB |

Energies

Energy Value Units
SCF Done: -784.018075388 Eh

Energy Value Units
HF -784.0180754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2690 -1.2716 -1.0124 1.6475

Quadrupole moment

XX YY ZZ XY XZ YZ
-0.6266 -51.9081 -49.9544 6.3158 4.0439 -4.8598

JOB |

Energies

Energy Value Units
SCF Done: -784.056767854 Eh

Energy Value Units
HF -784.0567679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2516 -1.0402 -0.8252 1.3514

Quadrupole moment

XX YY ZZ XY XZ YZ
0.5782 -51.3593 -49.6701 6.0040 3.8704 -4.7186

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