GENERAL INFO

Title: /7H2O/7H2O-BF3/water CONF95
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496506
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: -860.074354875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4427 3.9543 2.6460 6.5096

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6086 -79.2169 -61.4967 14.3187 -1.9383 -6.2420

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Energies

Energy Value Units
SCF Done: -860.074354875 Eh
Zero-point correction 0.185046 Eh
Thermal correction to Energy 0.205865 Eh
Thermal correction to Enthalpy 0.206809 Eh
Thermal correction to Gibbs Free Energy 0.134431 Eh
Sum of electronic and zero-point Energies -859.889309 Eh
Sum of electronic and thermal Energies -859.868490 Eh
Sum of electronic and thermal Enthalpies -859.867546 Eh
Sum of electronic and thermal Free Energies -859.939924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4427 3.9543 2.6460 6.5096

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6086 -79.2169 -61.4967 14.3187 -1.9383 -6.2420

JOB |

Energies

Energy Value Units
SCF Done: -860.074354875 Eh

Energy Value Units
HF -860.0743549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4427 3.9542 2.6460 6.5096

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6086 -79.2169 -61.4967 14.3187 -1.9383 -6.2420

JOB |

Energies

Energy Value Units
SCF Done: -860.074354875 Eh

Energy Value Units
HF -860.0743549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4427 3.9542 2.6460 6.5096

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6086 -79.2169 -61.4967 14.3187 -1.9383 -6.2420

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -860.115186615 Eh

Energy Value Units
HF -860.1151866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3689 4.2401 2.6701 6.6479

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2612 -78.1189 -61.1085 13.7021 -1.8617 -6.0203

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