GENERAL INFO

Title: /8H2O/8h2O-BF3/water CONF231
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495882
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: -936.553718150 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4045 7.0837 -3.2217 8.1449

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8566 -82.2475 -81.7825 2.9465 15.6285 -2.2746

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Energies

Energy Value Units
SCF Done: -936.553718150 Eh
Zero-point correction 0.208676 Eh
Thermal correction to Energy 0.232385 Eh
Thermal correction to Enthalpy 0.233329 Eh
Thermal correction to Gibbs Free Energy 0.154836 Eh
Sum of electronic and zero-point Energies -936.345042 Eh
Sum of electronic and thermal Energies -936.321333 Eh
Sum of electronic and thermal Enthalpies -936.320389 Eh
Sum of electronic and thermal Free Energies -936.398882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4045 7.0837 -3.2217 8.1449

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8566 -82.2475 -81.7825 2.9465 15.6285 -2.2746

JOB |

Energies

Energy Value Units
SCF Done: -936.553718150 Eh

Energy Value Units
HF -936.5537182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4045 7.0837 -3.2217 8.1449

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8566 -82.2475 -81.7825 2.9465 15.6285 -2.2746

JOB |

Energies

Energy Value Units
SCF Done: -936.553718150 Eh

Energy Value Units
HF -936.5537182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4045 7.0837 -3.2217 8.1449

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8566 -82.2475 -81.7825 2.9465 15.6285 -2.2746

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -936.598010471 Eh

Energy Value Units
HF -936.5980105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3542 7.0606 -3.2327 8.1145

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3855 -81.3845 -80.6166 3.3174 14.9723 -2.1638

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