GENERAL INFO

Title: /8H2O/8h2O-BF3/water CONF110
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495830
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: -936.557043050 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3150 3.1407 -4.0837 6.1261

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2598 -82.5960 -76.9496 12.6308 16.0336 -4.3760

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Energies

Energy Value Units
SCF Done: -936.557043050 Eh
Zero-point correction 0.209718 Eh
Thermal correction to Energy 0.233553 Eh
Thermal correction to Enthalpy 0.234497 Eh
Thermal correction to Gibbs Free Energy 0.156229 Eh
Sum of electronic and zero-point Energies -936.347325 Eh
Sum of electronic and thermal Energies -936.323490 Eh
Sum of electronic and thermal Enthalpies -936.322546 Eh
Sum of electronic and thermal Free Energies -936.400814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3150 3.1407 -4.0837 6.1261

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2598 -82.5960 -76.9496 12.6308 16.0336 -4.3760

JOB |

Energies

Energy Value Units
SCF Done: -936.557043050 Eh

Energy Value Units
HF -936.557043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3150 3.1407 -4.0837 6.1261

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2598 -82.5960 -76.9496 12.6308 16.0336 -4.3760

JOB |

Energies

Energy Value Units
SCF Done: -936.557043050 Eh

Energy Value Units
HF -936.557043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3150 3.1407 -4.0837 6.1261

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2598 -82.5960 -76.9496 12.6308 16.0336 -4.3760

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -936.601140474 Eh

Energy Value Units
HF -936.6011405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2075 3.2801 -3.7770 5.9425

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1679 -81.9451 -76.1735 12.2617 15.4572 -4.2790

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