GENERAL INFO

Title: /5H2O/5H2O-BF3/water CONF44
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495498
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: -707.106739475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0076 3.8953 6.7426 7.7869

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.0393 -55.5717 -55.5586 0.0087 0.0067 7.2346

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Energies

Energy Value Units
SCF Done: -707.106739475 Eh
Zero-point correction 0.134827 Eh
Thermal correction to Energy 0.151189 Eh
Thermal correction to Enthalpy 0.152133 Eh
Thermal correction to Gibbs Free Energy 0.090422 Eh
Sum of electronic and zero-point Energies -706.971912 Eh
Sum of electronic and thermal Energies -706.955550 Eh
Sum of electronic and thermal Enthalpies -706.954606 Eh
Sum of electronic and thermal Free Energies -707.016317 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0076 3.8953 6.7426 7.7869

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.0394 -55.5717 -55.5587 0.0087 0.0067 7.2346

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Energies

Energy Value Units
SCF Done: -707.106739475 Eh

Energy Value Units
HF -707.1067395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0076 3.8953 6.7426 7.7869

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.0393 -55.5717 -55.5586 0.0087 0.0067 7.2346

JOB |

Energies

Energy Value Units
SCF Done: -707.106739475 Eh

Energy Value Units
HF -707.1067395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0076 3.8953 6.7426 7.7869

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.0393 -55.5717 -55.5586 0.0087 0.0067 7.2346

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -707.143162647 Eh

Energy Value Units
HF -707.1431626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0074 4.0140 6.3416 7.5052

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.1434 -55.0625 -55.1700 0.0085 0.0063 6.9342

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