GENERAL INFO

Title: /8H2O/8h2O-BF3/water CONF31
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495898
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

JOB |

Energies

Energy Value Units
SCF Done: -936.558701980 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0254 0.6442 -0.0581 5.0669

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0456 -79.0717 -85.4533 9.3314 2.5715 -1.8185

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Energies

Energy Value Units
SCF Done: -936.558701980 Eh
Zero-point correction 0.209215 Eh
Thermal correction to Energy 0.232916 Eh
Thermal correction to Enthalpy 0.233860 Eh
Thermal correction to Gibbs Free Energy 0.156749 Eh
Sum of electronic and zero-point Energies -936.349487 Eh
Sum of electronic and thermal Energies -936.325786 Eh
Sum of electronic and thermal Enthalpies -936.324842 Eh
Sum of electronic and thermal Free Energies -936.401953 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0254 0.6442 -0.0581 5.0669

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0456 -79.0717 -85.4533 9.3315 2.5715 -1.8185

JOB |

Energies

Energy Value Units
SCF Done: -936.558701980 Eh

Energy Value Units
HF -936.558702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0254 0.6442 -0.0581 5.0669

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0456 -79.0717 -85.4533 9.3314 2.5715 -1.8186

JOB |

Energies

Energy Value Units
SCF Done: -936.558701980 Eh

Energy Value Units
HF -936.558702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0254 0.6442 -0.0581 5.0669

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0456 -79.0717 -85.4533 9.3314 2.5715 -1.8186

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -936.602572798 Eh

Energy Value Units
HF -936.6025728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9167 0.8956 0.0841 4.9983

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4092 -78.3345 -84.2939 9.0713 2.7226 -1.7407

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