GENERAL INFO

Title: /9H2O/9Agua-BF3/acidity/water CONF139
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497785
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H17BF3O9
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: -1012.59583864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0641 -0.7183 -6.5719 6.6113

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9448 -118.4382 -93.3729 5.6755 0.9511 9.1130

JOB |

Energies

Energy Value Units
SCF Done: -1012.59583864 Eh
Zero-point correction 0.224666 Eh
Thermal correction to Energy 0.250638 Eh
Thermal correction to Enthalpy 0.251582 Eh
Thermal correction to Gibbs Free Energy 0.168806 Eh
Sum of electronic and zero-point Energies -1012.371173 Eh
Sum of electronic and thermal Energies -1012.345201 Eh
Sum of electronic and thermal Enthalpies -1012.344257 Eh
Sum of electronic and thermal Free Energies -1012.427032 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0641 -0.7183 -6.5719 6.6113

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9448 -118.4382 -93.3729 5.6755 0.9511 9.1130

JOB |

Energies

Energy Value Units
SCF Done: -1012.59583864 Eh

Energy Value Units
HF -1012.5958386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0641 -0.7183 -6.5719 6.6113

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9448 -118.4382 -93.3729 5.6755 0.9511 9.1130

JOB |

Energies

Energy Value Units
SCF Done: -1012.59583864 Eh

Energy Value Units
HF -1012.5958386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0641 -0.7183 -6.5719 6.6113

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9448 -118.4382 -93.3729 5.6755 0.9511 9.1130

JOB |

Energies

Energy Value Units
SCF Done: -1012.64203928 Eh

Energy Value Units
HF -1012.6420393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0773 -0.9037 -6.2165 6.2823

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5134 -116.8395 -92.5199 5.4986 0.8578 8.6713

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