GENERAL INFO

Title: /4H2O/4H2O-BF3/water CONF3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499069
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H8BF3O4
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: -630.624008628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1291 5.4834 4.0326 7.4914

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.9665 -54.1406 -47.9925 5.8840 -6.2899 5.9657

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Energies

Energy Value Units
SCF Done: -630.624008628 Eh
Zero-point correction 0.110166 Eh
Thermal correction to Energy 0.124107 Eh
Thermal correction to Enthalpy 0.125051 Eh
Thermal correction to Gibbs Free Energy 0.068601 Eh
Sum of electronic and zero-point Energies -630.513843 Eh
Sum of electronic and thermal Energies -630.499902 Eh
Sum of electronic and thermal Enthalpies -630.498957 Eh
Sum of electronic and thermal Free Energies -630.555407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1291 5.4834 4.0326 7.4914

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.9665 -54.1406 -47.9925 5.8840 -6.2899 5.9657

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Energies

Energy Value Units
SCF Done: -630.624008628 Eh

Energy Value Units
HF -630.6240086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1291 5.4834 4.0326 7.4914

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.9665 -54.1406 -47.9925 5.8840 -6.2899 5.9657

JOB |

Energies

Energy Value Units
SCF Done: -630.624008628 Eh

Energy Value Units
HF -630.6240086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1291 5.4834 4.0326 7.4914

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.9665 -54.1406 -47.9925 5.8840 -6.2899 5.9657

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -630.657617946 Eh

Energy Value Units
HF -630.6576179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0276 5.5906 3.7887 7.4010

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.7390 -53.5300 -47.6818 5.7896 -6.0088 5.7181

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