GENERAL INFO

Title: /6H2O/6Agua-BF3/basicity/water CONF27
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498237
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: -784.017211442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9774 2.2187 0.4104 2.4589

Quadrupole moment

XX YY ZZ XY XZ YZ
11.4785 -46.3582 -47.4525 -7.8463 -0.9873 -5.4322

JOB |

Energies

Energy Value Units
SCF Done: -784.017211442 Eh
Zero-point correction 0.171812 Eh
Thermal correction to Energy 0.190468 Eh
Thermal correction to Enthalpy 0.191412 Eh
Thermal correction to Gibbs Free Energy 0.123575 Eh
Sum of electronic and zero-point Energies -783.845399 Eh
Sum of electronic and thermal Energies -783.826743 Eh
Sum of electronic and thermal Enthalpies -783.825799 Eh
Sum of electronic and thermal Free Energies -783.893637 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9774 2.2187 0.4104 2.4589

Quadrupole moment

XX YY ZZ XY XZ YZ
11.4785 -46.3582 -47.4525 -7.8463 -0.9873 -5.4322

JOB |

Energies

Energy Value Units
SCF Done: -784.017211442 Eh

Energy Value Units
HF -784.0172114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9774 2.2187 0.4104 2.4589

Quadrupole moment

XX YY ZZ XY XZ YZ
11.4785 -46.3582 -47.4525 -7.8463 -0.9873 -5.4322

JOB |

Energies

Energy Value Units
SCF Done: -784.017211442 Eh

Energy Value Units
HF -784.0172114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9774 2.2187 0.4104 2.4589

Quadrupole moment

XX YY ZZ XY XZ YZ
11.4785 -46.3582 -47.4525 -7.8463 -0.9873 -5.4322

JOB |

Energies

Energy Value Units
SCF Done: -784.055980941 Eh

Energy Value Units
HF -784.0559809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9249 2.3230 0.4217 2.5357

Quadrupole moment

XX YY ZZ XY XZ YZ
11.8569 -45.9094 -47.2108 -7.5227 -1.0691 -5.1963

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