GENERAL INFO

Title: /6H2O/6Agua-BF3/water CONF97
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498208
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: -783.588744937 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8110 -0.1142 4.9768 5.2973

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.9856 -56.7514 -74.8039 -0.5747 8.2844 2.2922

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Energies

Energy Value Units
SCF Done: -783.588744936 Eh
Zero-point correction 0.159281 Eh
Thermal correction to Energy 0.178486 Eh
Thermal correction to Enthalpy 0.179430 Eh
Thermal correction to Gibbs Free Energy 0.109941 Eh
Sum of electronic and zero-point Energies -783.429464 Eh
Sum of electronic and thermal Energies -783.410259 Eh
Sum of electronic and thermal Enthalpies -783.409315 Eh
Sum of electronic and thermal Free Energies -783.478804 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8110 -0.1142 4.9768 5.2973

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.9856 -56.7514 -74.8039 -0.5747 8.2844 2.2922

JOB |

Energies

Energy Value Units
SCF Done: -783.588744936 Eh

Energy Value Units
HF -783.5887449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8110 -0.1142 4.9768 5.2973

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.9856 -56.7514 -74.8039 -0.5747 8.2844 2.2922

JOB |

Energies

Energy Value Units
SCF Done: -783.588744936 Eh

Energy Value Units
HF -783.5887449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8110 -0.1142 4.9768 5.2973

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.9856 -56.7514 -74.8039 -0.5747 8.2844 2.2922

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -783.627626519 Eh

Energy Value Units
HF -783.6276265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7273 0.1166 5.0054 5.2964

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.8820 -56.2771 -73.9258 -0.6630 7.7807 2.0655

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