GENERAL INFO

Title: /6H2O/6Agua-BF3/basicity/water CONF86
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498349
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: -784.016864352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2245 3.3368 -2.7779 4.8785

Quadrupole moment

XX YY ZZ XY XZ YZ
30.4320 -41.9909 -62.0612 2.4333 -27.0899 2.0920

JOB |

Energies

Energy Value Units
SCF Done: -784.016864352 Eh
Zero-point correction 0.171803 Eh
Thermal correction to Energy 0.190480 Eh
Thermal correction to Enthalpy 0.191424 Eh
Thermal correction to Gibbs Free Energy 0.122846 Eh
Sum of electronic and zero-point Energies -783.845062 Eh
Sum of electronic and thermal Energies -783.826385 Eh
Sum of electronic and thermal Enthalpies -783.825440 Eh
Sum of electronic and thermal Free Energies -783.894018 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2245 3.3368 -2.7779 4.8785

Quadrupole moment

XX YY ZZ XY XZ YZ
30.4320 -41.9909 -62.0612 2.4333 -27.0899 2.0920

JOB |

Energies

Energy Value Units
SCF Done: -784.016864352 Eh

Energy Value Units
HF -784.0168644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2245 3.3368 -2.7779 4.8785

Quadrupole moment

XX YY ZZ XY XZ YZ
30.4320 -41.9909 -62.0612 2.4333 -27.0899 2.0920

JOB |

Energies

Energy Value Units
SCF Done: -784.016864352 Eh

Energy Value Units
HF -784.0168644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2245 3.3368 -2.7779 4.8785

Quadrupole moment

XX YY ZZ XY XZ YZ
30.4320 -41.9909 -62.0612 2.4333 -27.0899 2.0920

JOB |

Energies

Energy Value Units
SCF Done: -784.055629420 Eh

Energy Value Units
HF -784.0556294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1741 3.2248 -2.6718 4.7186

Quadrupole moment

XX YY ZZ XY XZ YZ
31.0942 -41.7649 -61.4321 2.2486 -26.0235 2.0683

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