GENERAL INFO

Title: /9H2O/9Agua-BF3/water CONF26
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497979
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: -1013.04359287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2229 -3.1320 3.0677 9.3186

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1730 -93.8556 -82.0334 -5.0310 -9.7845 -2.1112

JOB |

Energies

Energy Value Units
SCF Done: -1013.04359287 Eh
Zero-point correction 0.235900 Eh
Thermal correction to Energy 0.261420 Eh
Thermal correction to Enthalpy 0.262364 Eh
Thermal correction to Gibbs Free Energy 0.181701 Eh
Sum of electronic and zero-point Energies -1012.807693 Eh
Sum of electronic and thermal Energies -1012.782173 Eh
Sum of electronic and thermal Enthalpies -1012.781229 Eh
Sum of electronic and thermal Free Energies -1012.861892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2230 -3.1320 3.0677 9.3187

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1730 -93.8556 -82.0334 -5.0310 -9.7845 -2.1112

JOB |

Energies

Energy Value Units
SCF Done: -1013.04359287 Eh

Energy Value Units
HF -1013.0435929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2229 -3.1320 3.0677 9.3186

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1730 -93.8556 -82.0334 -5.0310 -9.7845 -2.1112

JOB |

Energies

Energy Value Units
SCF Done: -1013.04359287 Eh

Energy Value Units
HF -1013.0435929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2229 -3.1320 3.0677 9.3186

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1730 -93.8556 -82.0334 -5.0310 -9.7845 -2.1112

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1013.09017375 Eh

Energy Value Units
HF -1013.0901737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1913 -2.9997 3.1513 9.2751

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4659 -92.2195 -81.0812 -5.0294 -9.5891 -2.1384

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