GENERAL INFO

Title: /9H2O/9Agua-BF3/water CONF119
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497941
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H18BF3O9
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: 0 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: -1013.04313760 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1942 -5.7438 6.2966 11.1533

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6250 -96.3239 -76.3156 -0.5163 -5.8642 5.0874

JOB |

Energies

Energy Value Units
SCF Done: -1013.04313760 Eh
Zero-point correction 0.234411 Eh
Thermal correction to Energy 0.260515 Eh
Thermal correction to Enthalpy 0.261459 Eh
Thermal correction to Gibbs Free Energy 0.178763 Eh
Sum of electronic and zero-point Energies -1012.808726 Eh
Sum of electronic and thermal Energies -1012.782623 Eh
Sum of electronic and thermal Enthalpies -1012.781679 Eh
Sum of electronic and thermal Free Energies -1012.864375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1942 -5.7438 6.2966 11.1533

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6250 -96.3239 -76.3156 -0.5163 -5.8642 5.0874

JOB |

Energies

Energy Value Units
SCF Done: -1013.04313760 Eh

Energy Value Units
HF -1013.0431376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1942 -5.7438 6.2966 11.1533

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6250 -96.3239 -76.3156 -0.5163 -5.8642 5.0874

JOB |

Energies

Energy Value Units
SCF Done: -1013.04313760 Eh

Energy Value Units
HF -1013.0431376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1942 -5.7438 6.2966 11.1533

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6250 -96.3239 -76.3156 -0.5163 -5.8642 5.0874

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

JOB |

Energies

Energy Value Units
SCF Done: -1013.08988817 Eh

Energy Value Units
HF -1013.0898882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1189 -5.8116 6.0056 10.9782

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3649 -95.0231 -75.6400 -0.9253 -5.7264 4.9908

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