GENERAL INFO

Title: /6H2O/6Agua-BF3/basicity/water CONF66
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498319
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: -784.017161244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9542 -1.5527 -2.5570 3.5732

Quadrupole moment

XX YY ZZ XY XZ YZ
29.2870 -51.9974 -52.2816 6.7982 1.6820 -2.7759

JOB |

Energies

Energy Value Units
SCF Done: -784.017161244 Eh
Zero-point correction 0.171991 Eh
Thermal correction to Energy 0.190682 Eh
Thermal correction to Enthalpy 0.191626 Eh
Thermal correction to Gibbs Free Energy 0.123120 Eh
Sum of electronic and zero-point Energies -783.845171 Eh
Sum of electronic and thermal Energies -783.826479 Eh
Sum of electronic and thermal Enthalpies -783.825535 Eh
Sum of electronic and thermal Free Energies -783.894042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9542 -1.5527 -2.5570 3.5732

Quadrupole moment

XX YY ZZ XY XZ YZ
29.2870 -51.9973 -52.2816 6.7983 1.6820 -2.7759

JOB |

Energies

Energy Value Units
SCF Done: -784.017161244 Eh

Energy Value Units
HF -784.0171612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9542 -1.5527 -2.5570 3.5732

Quadrupole moment

XX YY ZZ XY XZ YZ
29.2870 -51.9974 -52.2816 6.7982 1.6820 -2.7759

JOB |

Energies

Energy Value Units
SCF Done: -784.017161244 Eh

Energy Value Units
HF -784.0171612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9542 -1.5527 -2.5570 3.5732

Quadrupole moment

XX YY ZZ XY XZ YZ
29.2870 -51.9974 -52.2816 6.7982 1.6820 -2.7759

JOB |

Energies

Energy Value Units
SCF Done: -784.055951226 Eh

Energy Value Units
HF -784.0559512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9275 -1.3964 -2.5390 3.4802

Quadrupole moment

XX YY ZZ XY XZ YZ
29.5496 -51.3512 -51.9858 6.3378 1.3457 -2.6416

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