GENERAL INFO

Title: /4H2O/4H2O-BF3/water CONF4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499071
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: -630.624008711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1276 5.4807 4.0314 7.4882

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.9674 -54.1240 -47.9923 5.8682 -6.2874 5.9689

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Energies

Energy Value Units
SCF Done: -630.624008711 Eh
Zero-point correction 0.110149 Eh
Thermal correction to Energy 0.124106 Eh
Thermal correction to Enthalpy 0.125050 Eh
Thermal correction to Gibbs Free Energy 0.068501 Eh
Sum of electronic and zero-point Energies -630.513859 Eh
Sum of electronic and thermal Energies -630.499903 Eh
Sum of electronic and thermal Enthalpies -630.498959 Eh
Sum of electronic and thermal Free Energies -630.555508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1276 5.4807 4.0314 7.4882

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.9674 -54.1239 -47.9923 5.8682 -6.2874 5.9689

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Energies

Energy Value Units
SCF Done: -630.624008711 Eh

Energy Value Units
HF -630.6240087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1276 5.4807 4.0314 7.4882

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.9674 -54.1240 -47.9923 5.8682 -6.2874 5.9689

JOB |

Energies

Energy Value Units
SCF Done: -630.624008711 Eh

Energy Value Units
HF -630.6240087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1276 5.4807 4.0314 7.4882

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.9674 -54.1240 -47.9923 5.8682 -6.2874 5.9689

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -630.657617989 Eh

Energy Value Units
HF -630.657618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0262 5.5877 3.7876 7.3977

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.7398 -53.5142 -47.6816 5.7745 -6.0063 5.7218

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