GENERAL INFO

Title: /6H2O/6Agua-BF3/water CONF20
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498126
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: -783.591651749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7251 -0.8652 0.7840 9.7949

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5637 -57.1936 -56.1315 9.7573 -2.4636 -5.4202

JOB |

Energies

Energy Value Units
SCF Done: -783.591651749 Eh
Zero-point correction 0.160103 Eh
Thermal correction to Energy 0.178623 Eh
Thermal correction to Enthalpy 0.179567 Eh
Thermal correction to Gibbs Free Energy 0.112812 Eh
Sum of electronic and zero-point Energies -783.431548 Eh
Sum of electronic and thermal Energies -783.413029 Eh
Sum of electronic and thermal Enthalpies -783.412085 Eh
Sum of electronic and thermal Free Energies -783.478839 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7251 -0.8652 0.7840 9.7949

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5637 -57.1936 -56.1315 9.7573 -2.4636 -5.4202

JOB |

Energies

Energy Value Units
SCF Done: -783.591651749 Eh

Energy Value Units
HF -783.5916517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7251 -0.8652 0.7840 9.7949

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5637 -57.1936 -56.1315 9.7573 -2.4636 -5.4202

JOB |

Energies

Energy Value Units
SCF Done: -783.591651749 Eh

Energy Value Units
HF -783.5916517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7251 -0.8652 0.7840 9.7949

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5637 -57.1936 -56.1315 9.7573 -2.4636 -5.4202

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -783.630322113 Eh

Energy Value Units
HF -783.6303221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6846 -0.7432 0.8587 9.7510

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0046 -56.5552 -55.6745 9.5422 -2.3296 -5.1680

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