GENERAL INFO

Title: /6H2O/6Agua-BF3/basicity/water CONF96
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498406
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: -784.015791180 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1337 2.2639 -2.1623 3.1334

Quadrupole moment

XX YY ZZ XY XZ YZ
30.5333 -55.0785 -57.1552 0.3753 -5.4904 3.6698

JOB |

Energies

Energy Value Units
SCF Done: -784.015791180 Eh
Zero-point correction 0.171604 Eh
Thermal correction to Energy 0.190367 Eh
Thermal correction to Enthalpy 0.191311 Eh
Thermal correction to Gibbs Free Energy 0.123556 Eh
Sum of electronic and zero-point Energies -783.844187 Eh
Sum of electronic and thermal Energies -783.825424 Eh
Sum of electronic and thermal Enthalpies -783.824480 Eh
Sum of electronic and thermal Free Energies -783.892235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1337 2.2639 -2.1623 3.1334

Quadrupole moment

XX YY ZZ XY XZ YZ
30.5333 -55.0785 -57.1552 0.3753 -5.4904 3.6698

JOB |

Energies

Energy Value Units
SCF Done: -784.015791180 Eh

Energy Value Units
HF -784.0157912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1337 2.2639 -2.1622 3.1334

Quadrupole moment

XX YY ZZ XY XZ YZ
30.5333 -55.0785 -57.1552 0.3753 -5.4904 3.6698

JOB |

Energies

Energy Value Units
SCF Done: -784.015791180 Eh

Energy Value Units
HF -784.0157912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1337 2.2639 -2.1622 3.1334

Quadrupole moment

XX YY ZZ XY XZ YZ
30.5333 -55.0785 -57.1552 0.3753 -5.4904 3.6698

JOB |

Energies

Energy Value Units
SCF Done: -784.054367588 Eh

Energy Value Units
HF -784.0543676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1567 2.4357 -2.1570 3.2573

Quadrupole moment

XX YY ZZ XY XZ YZ
30.3944 -54.4759 -56.6177 0.0122 -5.0907 3.6595

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