GENERAL INFO

Title: /4H2O/4H2O-BF3/water CONF12
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499067
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H8BF3O4
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

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Energies

Energy Value Units
SCF Done: -630.621082605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8653 3.9834 1.3826 6.4382

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.3181 -37.6788 -51.9046 5.2992 -3.8360 5.5816

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Energies

Energy Value Units
SCF Done: -630.621082605 Eh
Zero-point correction 0.109578 Eh
Thermal correction to Energy 0.122980 Eh
Thermal correction to Enthalpy 0.123924 Eh
Thermal correction to Gibbs Free Energy 0.069200 Eh
Sum of electronic and zero-point Energies -630.511505 Eh
Sum of electronic and thermal Energies -630.498103 Eh
Sum of electronic and thermal Enthalpies -630.497159 Eh
Sum of electronic and thermal Free Energies -630.551882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8653 3.9834 1.3826 6.4382

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.3181 -37.6788 -51.9046 5.2992 -3.8360 5.5816

JOB |

Energies

Energy Value Units
SCF Done: -630.621082605 Eh

Energy Value Units
HF -630.6210826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8653 3.9834 1.3826 6.4382

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.3180 -37.6788 -51.9046 5.2992 -3.8360 5.5816

JOB |

Energies

Energy Value Units
SCF Done: -630.621082605 Eh

Energy Value Units
HF -630.6210826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8653 3.9834 1.3826 6.4382

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.3180 -37.6788 -51.9046 5.2992 -3.8360 5.5816

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -630.654691165 Eh

Energy Value Units
HF -630.6546912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8655 4.0549 1.3690 6.4799

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.0194 -37.4172 -51.4275 5.2770 -3.6629 5.3384

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