GENERAL INFO

Title: /5H2O/5H2O-BF3/water CONF8
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495508
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H10BF3O5
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: -707.107193888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1874 -5.1801 1.7679 5.4766

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0748 -62.4709 -43.6250 -1.2216 -2.0551 5.4197

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Energies

Energy Value Units
SCF Done: -707.107193888 Eh
Zero-point correction 0.134991 Eh
Thermal correction to Energy 0.151287 Eh
Thermal correction to Enthalpy 0.152231 Eh
Thermal correction to Gibbs Free Energy 0.090383 Eh
Sum of electronic and zero-point Energies -706.972203 Eh
Sum of electronic and thermal Energies -706.955907 Eh
Sum of electronic and thermal Enthalpies -706.954963 Eh
Sum of electronic and thermal Free Energies -707.016810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1874 -5.1801 1.7679 5.4766

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0748 -62.4709 -43.6250 -1.2216 -2.0551 5.4197

JOB |

Energies

Energy Value Units
SCF Done: -707.107193888 Eh

Energy Value Units
HF -707.1071939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1874 -5.1801 1.7679 5.4766

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0748 -62.4709 -43.6250 -1.2216 -2.0551 5.4197

JOB |

Energies

Energy Value Units
SCF Done: -707.107193888 Eh

Energy Value Units
HF -707.1071939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1874 -5.1801 1.7679 5.4766

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0748 -62.4709 -43.6250 -1.2216 -2.0551 5.4197

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -707.143562566 Eh

Energy Value Units
HF -707.1435626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1941 -5.2549 1.6962 5.5253

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.1526 -61.7930 -43.6454 -1.1172 -2.0090 5.2951

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