GENERAL INFO

Title: /8H2O/8h2O-BF3/water CONF34
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495904
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: -936.558471141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2921 3.8883 0.1804 4.5172

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7966 -82.2648 -70.1002 -7.6448 -6.9005 6.2600

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Energies

Energy Value Units
SCF Done: -936.558471141 Eh
Zero-point correction 0.209299 Eh
Thermal correction to Energy 0.233064 Eh
Thermal correction to Enthalpy 0.234009 Eh
Thermal correction to Gibbs Free Energy 0.156922 Eh
Sum of electronic and zero-point Energies -936.349173 Eh
Sum of electronic and thermal Energies -936.325407 Eh
Sum of electronic and thermal Enthalpies -936.324463 Eh
Sum of electronic and thermal Free Energies -936.401549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2921 3.8883 0.1804 4.5172

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7966 -82.2648 -70.1002 -7.6448 -6.9005 6.2600

JOB |

Energies

Energy Value Units
SCF Done: -936.558471142 Eh

Energy Value Units
HF -936.5584711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2921 3.8883 0.1804 4.5172

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7966 -82.2648 -70.1002 -7.6448 -6.9005 6.2600

JOB |

Energies

Energy Value Units
SCF Done: -936.558471142 Eh

Energy Value Units
HF -936.5584711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2921 3.8883 0.1804 4.5172

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7966 -82.2648 -70.1002 -7.6448 -6.9005 6.2600

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -936.602326821 Eh

Energy Value Units
HF -936.6023268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3886 3.9426 0.2766 4.6180

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1056 -81.1917 -69.4000 -7.7385 -6.7276 5.9878

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