GENERAL INFO

Title: /9H2O/9Agua-BF3/water CONF134
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497949
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: -1013.04076678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0701 3.9604 1.6712 6.6471

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9856 -80.3392 -91.8625 -7.9223 -7.6240 14.0720

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Energies

Energy Value Units
SCF Done: -1013.04076678 Eh
Zero-point correction 0.233166 Eh
Thermal correction to Energy 0.259918 Eh
Thermal correction to Enthalpy 0.260862 Eh
Thermal correction to Gibbs Free Energy 0.175170 Eh
Sum of electronic and zero-point Energies -1012.807601 Eh
Sum of electronic and thermal Energies -1012.780849 Eh
Sum of electronic and thermal Enthalpies -1012.779905 Eh
Sum of electronic and thermal Free Energies -1012.865597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0701 3.9604 1.6712 6.6471

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9856 -80.3392 -91.8625 -7.9223 -7.6240 14.0720

JOB |

Energies

Energy Value Units
SCF Done: -1013.04076678 Eh

Energy Value Units
HF -1013.0407668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0701 3.9604 1.6712 6.6471

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9856 -80.3392 -91.8625 -7.9223 -7.6240 14.0720

JOB |

Energies

Energy Value Units
SCF Done: -1013.04076678 Eh

Energy Value Units
HF -1013.0407668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0701 3.9604 1.6712 6.6471

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9856 -80.3392 -91.8625 -7.9223 -7.6240 14.0720

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1013.08718804 Eh

Energy Value Units
HF -1013.087188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9596 4.0855 1.7128 6.6500

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0431 -79.9175 -90.5790 -7.7347 -7.4707 13.4876

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