GENERAL INFO

Title: /7H2O/7H2O-BF3/water CONF80
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496492
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H14BF3O7
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: -860.072937116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3866 1.7124 0.9712 3.9172

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2065 -81.1346 -62.2900 -13.5995 0.8257 -1.2415

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Energies

Energy Value Units
SCF Done: -860.072937116 Eh
Zero-point correction 0.185308 Eh
Thermal correction to Energy 0.206305 Eh
Thermal correction to Enthalpy 0.207249 Eh
Thermal correction to Gibbs Free Energy 0.134909 Eh
Sum of electronic and zero-point Energies -859.887629 Eh
Sum of electronic and thermal Energies -859.866633 Eh
Sum of electronic and thermal Enthalpies -859.865688 Eh
Sum of electronic and thermal Free Energies -859.938028 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3866 1.7124 0.9712 3.9172

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2065 -81.1346 -62.2900 -13.5994 0.8257 -1.2415

JOB |

Energies

Energy Value Units
SCF Done: -860.072937116 Eh

Energy Value Units
HF -860.0729371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3866 1.7124 0.9712 3.9172

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2065 -81.1346 -62.2900 -13.5995 0.8257 -1.2415

JOB |

Energies

Energy Value Units
SCF Done: -860.072937116 Eh

Energy Value Units
HF -860.0729371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3866 1.7124 0.9712 3.9172

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2065 -81.1346 -62.2900 -13.5995 0.8257 -1.2415

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -860.113765183 Eh

Energy Value Units
HF -860.1137652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4293 2.0174 0.9774 4.0970

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5366 -79.8069 -61.8420 -13.1074 0.7162 -1.2676

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