GENERAL INFO

Title: /6H2O/6Agua-BF3/basicity/water CONF99
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498410
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: -784.015961321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1438 2.6753 3.1117 4.2601

Quadrupole moment

XX YY ZZ XY XZ YZ
21.3077 -51.3855 -54.1007 1.0500 -0.7416 -9.9238

JOB |

Energies

Energy Value Units
SCF Done: -784.015961321 Eh
Zero-point correction 0.171948 Eh
Thermal correction to Energy 0.190621 Eh
Thermal correction to Enthalpy 0.191565 Eh
Thermal correction to Gibbs Free Energy 0.124222 Eh
Sum of electronic and zero-point Energies -783.844013 Eh
Sum of electronic and thermal Energies -783.825341 Eh
Sum of electronic and thermal Enthalpies -783.824396 Eh
Sum of electronic and thermal Free Energies -783.891739 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1438 2.6753 3.1117 4.2601

Quadrupole moment

XX YY ZZ XY XZ YZ
21.3077 -51.3855 -54.1007 1.0500 -0.7416 -9.9238

JOB |

Energies

Energy Value Units
SCF Done: -784.015961321 Eh

Energy Value Units
HF -784.0159613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1438 2.6753 3.1117 4.2601

Quadrupole moment

XX YY ZZ XY XZ YZ
21.3077 -51.3855 -54.1007 1.0500 -0.7416 -9.9238

JOB |

Energies

Energy Value Units
SCF Done: -784.015961321 Eh

Energy Value Units
HF -784.0159613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1438 2.6753 3.1117 4.2601

Quadrupole moment

XX YY ZZ XY XZ YZ
21.3077 -51.3855 -54.1007 1.0500 -0.7416 -9.9238

JOB |

Energies

Energy Value Units
SCF Done: -784.054464222 Eh

Energy Value Units
HF -784.0544642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1533 2.8107 3.2332 4.4366

Quadrupole moment

XX YY ZZ XY XZ YZ
20.9228 -50.9130 -53.4897 0.6251 -1.0521 -9.6338

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