GENERAL INFO

Title: /7H2O/7H2O-BF3/water CONF44
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496434
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

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Energies

Energy Value Units
SCF Done: -860.076553807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1223 2.4230 -2.2792 9.7099

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0865 -70.2740 -73.8485 0.5503 6.3541 9.0860

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Energies

Energy Value Units
SCF Done: -860.076553807 Eh
Zero-point correction 0.185838 Eh
Thermal correction to Energy 0.206096 Eh
Thermal correction to Enthalpy 0.207040 Eh
Thermal correction to Gibbs Free Energy 0.137202 Eh
Sum of electronic and zero-point Energies -859.890715 Eh
Sum of electronic and thermal Energies -859.870458 Eh
Sum of electronic and thermal Enthalpies -859.869513 Eh
Sum of electronic and thermal Free Energies -859.939352 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1223 2.4230 -2.2792 9.7099

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0865 -70.2740 -73.8485 0.5503 6.3541 9.0860

JOB |

Energies

Energy Value Units
SCF Done: -860.076553807 Eh

Energy Value Units
HF -860.0765538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1223 2.4230 -2.2792 9.7099

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0865 -70.2740 -73.8485 0.5503 6.3541 9.0860

JOB |

Energies

Energy Value Units
SCF Done: -860.076553807 Eh

Energy Value Units
HF -860.0765538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1223 2.4230 -2.2792 9.7099

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0865 -70.2740 -73.8485 0.5503 6.3541 9.0860

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -860.117071233 Eh

Energy Value Units
HF -860.1170712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2102 2.2265 -2.3441 9.7612

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6218 -69.3923 -72.8618 0.5067 6.0673 8.7860

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