GENERAL INFO

Title: /7H2O/7H2O-BF3/water CONF39
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496430
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

JOB |

Energies

Energy Value Units
SCF Done: -860.074525230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0879 2.6976 3.0987 8.1925

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8429 -77.9833 -60.7935 -21.3118 10.1113 -6.5376

JOB |

Energies

Energy Value Units
SCF Done: -860.074525230 Eh
Zero-point correction 0.185329 Eh
Thermal correction to Energy 0.205978 Eh
Thermal correction to Enthalpy 0.206922 Eh
Thermal correction to Gibbs Free Energy 0.135619 Eh
Sum of electronic and zero-point Energies -859.889196 Eh
Sum of electronic and thermal Energies -859.868547 Eh
Sum of electronic and thermal Enthalpies -859.867603 Eh
Sum of electronic and thermal Free Energies -859.938907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0879 2.6976 3.0987 8.1925

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8429 -77.9833 -60.7935 -21.3118 10.1113 -6.5376

JOB |

Energies

Energy Value Units
SCF Done: -860.074525230 Eh

Energy Value Units
HF -860.0745252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0879 2.6976 3.0987 8.1925

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8429 -77.9833 -60.7935 -21.3118 10.1113 -6.5376

JOB |

Energies

Energy Value Units
SCF Done: -860.074525230 Eh

Energy Value Units
HF -860.0745252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0879 2.6976 3.0987 8.1925

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8429 -77.9833 -60.7935 -21.3118 10.1113 -6.5376

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -860.115032793 Eh

Energy Value Units
HF -860.1150328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1922 2.3886 3.1367 8.2020

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1910 -76.6524 -60.2736 -20.6232 9.8202 -6.3082

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