GENERAL INFO

Title: /8H2O/8h2O-BF3/water CONF108
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495826
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H16BF3O8
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: -936.557858881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1924 -1.1345 -2.6302 3.6071

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.2391 -93.5719 -83.2188 -7.7371 21.6902 -14.6066

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Energies

Energy Value Units
SCF Done: -936.557858881 Eh
Zero-point correction 0.209212 Eh
Thermal correction to Energy 0.233161 Eh
Thermal correction to Enthalpy 0.234106 Eh
Thermal correction to Gibbs Free Energy 0.156003 Eh
Sum of electronic and zero-point Energies -936.348647 Eh
Sum of electronic and thermal Energies -936.324697 Eh
Sum of electronic and thermal Enthalpies -936.323753 Eh
Sum of electronic and thermal Free Energies -936.401855 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1924 -1.1345 -2.6301 3.6071

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.2391 -93.5719 -83.2189 -7.7371 21.6902 -14.6066

JOB |

Energies

Energy Value Units
SCF Done: -936.557858881 Eh

Energy Value Units
HF -936.5578589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1924 -1.1345 -2.6302 3.6071

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.2391 -93.5719 -83.2189 -7.7371 21.6902 -14.6066

JOB |

Energies

Energy Value Units
SCF Done: -936.557858881 Eh

Energy Value Units
HF -936.5578589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1924 -1.1345 -2.6302 3.6071

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.2391 -93.5719 -83.2189 -7.7371 21.6902 -14.6066

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -936.601881576 Eh

Energy Value Units
HF -936.6018816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1754 -0.8929 -2.3024 3.2911

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.8797 -92.3459 -82.1931 -7.4247 20.8532 -14.2297

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