GENERAL INFO

Title: /9H2O/9Agua-BF3/acidity/water CONF88
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497858
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: -1012.59539934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1944 6.7247 2.4903 8.3076

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8771 -117.1195 -96.3049 9.6169 -8.1236 0.6821

JOB |

Energies

Energy Value Units
SCF Done: -1012.59539934 Eh
Zero-point correction 0.224092 Eh
Thermal correction to Energy 0.250171 Eh
Thermal correction to Enthalpy 0.251115 Eh
Thermal correction to Gibbs Free Energy 0.167877 Eh
Sum of electronic and zero-point Energies -1012.371308 Eh
Sum of electronic and thermal Energies -1012.345229 Eh
Sum of electronic and thermal Enthalpies -1012.344284 Eh
Sum of electronic and thermal Free Energies -1012.427523 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1944 6.7247 2.4903 8.3076

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8771 -117.1195 -96.3049 9.6169 -8.1236 0.6821

JOB |

Energies

Energy Value Units
SCF Done: -1012.59539934 Eh

Energy Value Units
HF -1012.5953993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1944 6.7247 2.4903 8.3076

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8771 -117.1195 -96.3049 9.6169 -8.1236 0.6821

JOB |

Energies

Energy Value Units
SCF Done: -1012.59539934 Eh

Energy Value Units
HF -1012.5953993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1944 6.7247 2.4903 8.3076

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8771 -117.1195 -96.3049 9.6169 -8.1236 0.6821

JOB |

Energies

Energy Value Units
SCF Done: -1012.64130646 Eh

Energy Value Units
HF -1012.6413065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9425 6.7648 2.4186 8.1948

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6003 -115.7490 -95.1351 9.6137 -7.6733 0.7536

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