GENERAL INFO

Title: /7H2O/7H2O-BF3/water CONF124
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496332
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: -860.073066059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5588 2.4197 3.8261 4.5614

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7143 -76.2010 -65.8687 -0.1136 2.4533 0.2467

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Energies

Energy Value Units
SCF Done: -860.073066059 Eh
Zero-point correction 0.184130 Eh
Thermal correction to Energy 0.205559 Eh
Thermal correction to Enthalpy 0.206503 Eh
Thermal correction to Gibbs Free Energy 0.131163 Eh
Sum of electronic and zero-point Energies -859.888936 Eh
Sum of electronic and thermal Energies -859.867507 Eh
Sum of electronic and thermal Enthalpies -859.866563 Eh
Sum of electronic and thermal Free Energies -859.941903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5588 2.4197 3.8261 4.5614

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7143 -76.2010 -65.8687 -0.1136 2.4533 0.2467

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Energies

Energy Value Units
SCF Done: -860.073066059 Eh

Energy Value Units
HF -860.0730661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5588 2.4197 3.8261 4.5614

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7143 -76.2010 -65.8687 -0.1136 2.4533 0.2467

JOB |

Energies

Energy Value Units
SCF Done: -860.073066059 Eh

Energy Value Units
HF -860.0730661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5588 2.4197 3.8261 4.5614

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7143 -76.2010 -65.8687 -0.1136 2.4533 0.2467

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -860.113860379 Eh

Energy Value Units
HF -860.1138604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6365 2.7087 3.7481 4.6680

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9606 -75.0605 -65.3568 -0.0800 2.2606 0.2485

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