GENERAL INFO

Title: /6H2O/6Agua-BF3/basicity/water CONF53
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498291
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: -784.017341628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5790 4.1169 -3.4534 5.4046

Quadrupole moment

XX YY ZZ XY XZ YZ
3.7276 -51.7950 -50.2135 -5.4163 10.0588 5.3995

JOB |

Energies

Energy Value Units
SCF Done: -784.017341628 Eh
Zero-point correction 0.172235 Eh
Thermal correction to Energy 0.190861 Eh
Thermal correction to Enthalpy 0.191805 Eh
Thermal correction to Gibbs Free Energy 0.123155 Eh
Sum of electronic and zero-point Energies -783.845107 Eh
Sum of electronic and thermal Energies -783.826480 Eh
Sum of electronic and thermal Enthalpies -783.825536 Eh
Sum of electronic and thermal Free Energies -783.894187 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5790 4.1169 -3.4534 5.4046

Quadrupole moment

XX YY ZZ XY XZ YZ
3.7276 -51.7950 -50.2135 -5.4163 10.0588 5.3995

JOB |

Energies

Energy Value Units
SCF Done: -784.017341628 Eh

Energy Value Units
HF -784.0173416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5790 4.1169 -3.4534 5.4046

Quadrupole moment

XX YY ZZ XY XZ YZ
3.7276 -51.7950 -50.2135 -5.4163 10.0588 5.3995

JOB |

Energies

Energy Value Units
SCF Done: -784.017341628 Eh

Energy Value Units
HF -784.0173416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5790 4.1169 -3.4534 5.4046

Quadrupole moment

XX YY ZZ XY XZ YZ
3.7276 -51.7950 -50.2135 -5.4163 10.0588 5.3995

JOB |

Energies

Energy Value Units
SCF Done: -784.056171682 Eh

Energy Value Units
HF -784.0561717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5335 4.1212 -3.3450 5.3346

Quadrupole moment

XX YY ZZ XY XZ YZ
4.5701 -51.1882 -49.8382 -5.2147 9.4541 5.1406

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