GENERAL INFO

Title: /6H2O/6Agua-BF3/basicity/water CONF90
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498355
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: -784.016002780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5637 6.7389 -0.7215 8.1708

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.7232 -48.0351 -46.8003 -1.2115 -4.8853 -0.6683

JOB |

Energies

Energy Value Units
SCF Done: -784.016002780 Eh
Zero-point correction 0.172108 Eh
Thermal correction to Energy 0.190561 Eh
Thermal correction to Enthalpy 0.191505 Eh
Thermal correction to Gibbs Free Energy 0.124694 Eh
Sum of electronic and zero-point Energies -783.843895 Eh
Sum of electronic and thermal Energies -783.825442 Eh
Sum of electronic and thermal Enthalpies -783.824498 Eh
Sum of electronic and thermal Free Energies -783.891309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5637 6.7389 -0.7215 8.1708

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.7232 -48.0351 -46.8003 -1.2115 -4.8853 -0.6683

JOB |

Energies

Energy Value Units
SCF Done: -784.016002780 Eh

Energy Value Units
HF -784.0160028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5637 6.7389 -0.7215 8.1708

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.7232 -48.0351 -46.8003 -1.2115 -4.8853 -0.6683

JOB |

Energies

Energy Value Units
SCF Done: -784.016002780 Eh

Energy Value Units
HF -784.0160028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5637 6.7389 -0.7215 8.1708

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.7232 -48.0351 -46.8003 -1.2115 -4.8853 -0.6683

JOB |

Energies

Energy Value Units
SCF Done: -784.054395208 Eh

Energy Value Units
HF -784.0543952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4296 6.6992 -0.7373 8.0650

Quadrupole moment

XX YY ZZ XY XZ YZ
-6.1899 -47.5593 -46.6928 -1.4075 -4.5028 -0.7183

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