GENERAL INFO

Title: /8H2O/8h2O-BF3/water CONF38
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495908
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: -936.558635040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1212 6.7771 -9.4255 12.3189

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8473 -83.5384 -69.1538 12.5694 -0.7844 -9.8876

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Energies

Energy Value Units
SCF Done: -936.558635040 Eh
Zero-point correction 0.209065 Eh
Thermal correction to Energy 0.233026 Eh
Thermal correction to Enthalpy 0.233970 Eh
Thermal correction to Gibbs Free Energy 0.155289 Eh
Sum of electronic and zero-point Energies -936.349570 Eh
Sum of electronic and thermal Energies -936.325609 Eh
Sum of electronic and thermal Enthalpies -936.324665 Eh
Sum of electronic and thermal Free Energies -936.403346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1212 6.7771 -9.4255 12.3189

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8473 -83.5384 -69.1538 12.5694 -0.7844 -9.8876

JOB |

Energies

Energy Value Units
SCF Done: -936.558635040 Eh

Energy Value Units
HF -936.558635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1212 6.7771 -9.4255 12.3189

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8473 -83.5384 -69.1538 12.5694 -0.7844 -9.8876

JOB |

Energies

Energy Value Units
SCF Done: -936.558635040 Eh

Energy Value Units
HF -936.558635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1212 6.7771 -9.4255 12.3189

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8473 -83.5384 -69.1538 12.5694 -0.7844 -9.8876

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -936.602670662 Eh

Energy Value Units
HF -936.6026707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0306 6.7858 -8.9282 11.9166

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1513 -82.7041 -68.5955 12.0248 -0.8662 -9.5588

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