GENERAL INFO

Title: /9H2O/9Agua-BF3/water CONF29
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497985
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: -1013.04282190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1796 -2.2061 -0.5934 6.5883

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6875 -80.6885 -82.7276 -10.9758 11.5659 -5.9578

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Energies

Energy Value Units
SCF Done: -1013.04282190 Eh
Zero-point correction 0.234833 Eh
Thermal correction to Energy 0.260766 Eh
Thermal correction to Enthalpy 0.261710 Eh
Thermal correction to Gibbs Free Energy 0.179481 Eh
Sum of electronic and zero-point Energies -1012.807989 Eh
Sum of electronic and thermal Energies -1012.782056 Eh
Sum of electronic and thermal Enthalpies -1012.781112 Eh
Sum of electronic and thermal Free Energies -1012.863341 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1796 -2.2061 -0.5934 6.5883

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6875 -80.6885 -82.7276 -10.9758 11.5659 -5.9578

JOB |

Energies

Energy Value Units
SCF Done: -1013.04282190 Eh

Energy Value Units
HF -1013.0428219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1796 -2.2061 -0.5934 6.5883

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6875 -80.6885 -82.7276 -10.9758 11.5659 -5.9578

JOB |

Energies

Energy Value Units
SCF Done: -1013.04282190 Eh

Energy Value Units
HF -1013.0428219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1796 -2.2061 -0.5934 6.5883

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6875 -80.6885 -82.7276 -10.9758 11.5659 -5.9578

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1013.08930120 Eh

Energy Value Units
HF -1013.0893012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2790 -2.1690 -0.6646 6.6763

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0228 -79.4973 -81.7267 -10.7368 11.2459 -5.6160

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