GENERAL INFO

Title: /8H2O/8h2O-BF3/water CONF13
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495844
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H16BF3O8
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: -936.558500659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6845 1.6113 2.5960 4.0672

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9241 -73.8371 -83.5863 -12.9962 11.0411 -5.3695

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Energies

Energy Value Units
SCF Done: -936.558500659 Eh
Zero-point correction 0.208871 Eh
Thermal correction to Energy 0.232785 Eh
Thermal correction to Enthalpy 0.233729 Eh
Thermal correction to Gibbs Free Energy 0.155967 Eh
Sum of electronic and zero-point Energies -936.349630 Eh
Sum of electronic and thermal Energies -936.325716 Eh
Sum of electronic and thermal Enthalpies -936.324772 Eh
Sum of electronic and thermal Free Energies -936.402534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6845 1.6114 2.5960 4.0672

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9241 -73.8371 -83.5863 -12.9962 11.0411 -5.3695

JOB |

Energies

Energy Value Units
SCF Done: -936.558500659 Eh

Energy Value Units
HF -936.5585007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6845 1.6113 2.5960 4.0672

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9241 -73.8371 -83.5863 -12.9962 11.0411 -5.3695

JOB |

Energies

Energy Value Units
SCF Done: -936.558500659 Eh

Energy Value Units
HF -936.5585007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6845 1.6113 2.5960 4.0672

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9241 -73.8371 -83.5863 -12.9962 11.0411 -5.3695

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -936.602369370 Eh

Energy Value Units
HF -936.6023694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7564 1.7705 2.3730 4.0452

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3130 -73.0904 -82.3576 -12.8747 10.7064 -5.1488

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