GENERAL INFO

Title: /8H2O/8h2O-BF3/water CONF36
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495906
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: -936.558421257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3683 1.0133 -1.6115 4.7651

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2848 -76.8748 -79.9134 -11.2398 -5.4757 -0.2931

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Energies

Energy Value Units
SCF Done: -936.558421257 Eh
Zero-point correction 0.209390 Eh
Thermal correction to Energy 0.233037 Eh
Thermal correction to Enthalpy 0.233982 Eh
Thermal correction to Gibbs Free Energy 0.156661 Eh
Sum of electronic and zero-point Energies -936.349031 Eh
Sum of electronic and thermal Energies -936.325384 Eh
Sum of electronic and thermal Enthalpies -936.324440 Eh
Sum of electronic and thermal Free Energies -936.401760 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3683 1.0133 -1.6115 4.7651

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2848 -76.8748 -79.9134 -11.2398 -5.4757 -0.2931

JOB |

Energies

Energy Value Units
SCF Done: -936.558421257 Eh

Energy Value Units
HF -936.5584213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3683 1.0133 -1.6115 4.7651

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2848 -76.8748 -79.9134 -11.2398 -5.4757 -0.2931

JOB |

Energies

Energy Value Units
SCF Done: -936.558421257 Eh

Energy Value Units
HF -936.5584213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3683 1.0133 -1.6115 4.7651

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2848 -76.8748 -79.9134 -11.2398 -5.4757 -0.2931

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -936.602410537 Eh

Energy Value Units
HF -936.6024105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3323 1.2200 -1.3681 4.7041

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4141 -76.1781 -78.9603 -10.9299 -5.4942 -0.2949

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