GENERAL INFO

Title: /6H2O/6Agua-BF3/water CONF102
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498112
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: -783.588611368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6692 1.2825 2.7173 3.4372

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9806 -57.3709 -65.8890 7.7103 2.0242 6.9990

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Energies

Energy Value Units
SCF Done: -783.588611368 Eh
Zero-point correction 0.159073 Eh
Thermal correction to Energy 0.178330 Eh
Thermal correction to Enthalpy 0.179274 Eh
Thermal correction to Gibbs Free Energy 0.110505 Eh
Sum of electronic and zero-point Energies -783.429538 Eh
Sum of electronic and thermal Energies -783.410282 Eh
Sum of electronic and thermal Enthalpies -783.409337 Eh
Sum of electronic and thermal Free Energies -783.478106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6692 1.2825 2.7173 3.4372

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9806 -57.3709 -65.8890 7.7103 2.0242 6.9989

JOB |

Energies

Energy Value Units
SCF Done: -783.588611368 Eh

Energy Value Units
HF -783.5886114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6692 1.2825 2.7173 3.4372

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9806 -57.3709 -65.8890 7.7103 2.0242 6.9990

JOB |

Energies

Energy Value Units
SCF Done: -783.588611368 Eh

Energy Value Units
HF -783.5886114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6692 1.2825 2.7173 3.4372

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9806 -57.3709 -65.8890 7.7103 2.0242 6.9990

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -783.627646990 Eh

Energy Value Units
HF -783.627647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5953 1.4954 2.7442 3.5089

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1087 -56.9253 -65.2126 7.3893 2.0077 6.6340

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