GENERAL INFO

Title: /6H2O/6Agua-BF3/water CONF105
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498116
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H12BF3O6
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

JOB |

Energies

Energy Value Units
SCF Done: -783.590844800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4501 -4.0607 1.0924 8.5549

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2497 -32.5239 -64.7160 -12.4478 -3.9088 -12.1062

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Energies

Energy Value Units
SCF Done: -783.590844800 Eh
Zero-point correction 0.159025 Eh
Thermal correction to Energy 0.178149 Eh
Thermal correction to Enthalpy 0.179093 Eh
Thermal correction to Gibbs Free Energy 0.110094 Eh
Sum of electronic and zero-point Energies -783.431820 Eh
Sum of electronic and thermal Energies -783.412696 Eh
Sum of electronic and thermal Enthalpies -783.411751 Eh
Sum of electronic and thermal Free Energies -783.480750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4501 -4.0607 1.0924 8.5549

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2497 -32.5239 -64.7160 -12.4478 -3.9088 -12.1062

JOB |

Energies

Energy Value Units
SCF Done: -783.590844800 Eh

Energy Value Units
HF -783.5908448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4501 -4.0607 1.0924 8.5549

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2497 -32.5239 -64.7160 -12.4478 -3.9088 -12.1062

JOB |

Energies

Energy Value Units
SCF Done: -783.590844800 Eh

Energy Value Units
HF -783.5908448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4501 -4.0607 1.0924 8.5549

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2497 -32.5239 -64.7160 -12.4478 -3.9088 -12.1062

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -783.629302049 Eh

Energy Value Units
HF -783.629302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4739 -3.8891 1.2201 8.5131

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4767 -32.7171 -64.0418 -12.2828 -3.7688 -11.5750

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