GENERAL INFO

Title: /8H2O/8h2O-BF3/water CONF144
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495854
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: -936.554023941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6411 2.0825 5.3976 6.3597

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6841 -84.3186 -79.0440 -8.5054 6.5540 -9.5189

JOB |

Energies

Energy Value Units
SCF Done: -936.554023941 Eh
Zero-point correction 0.209572 Eh
Thermal correction to Energy 0.233647 Eh
Thermal correction to Enthalpy 0.234592 Eh
Thermal correction to Gibbs Free Energy 0.154935 Eh
Sum of electronic and zero-point Energies -936.344452 Eh
Sum of electronic and thermal Energies -936.320377 Eh
Sum of electronic and thermal Enthalpies -936.319432 Eh
Sum of electronic and thermal Free Energies -936.399089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6411 2.0825 5.3976 6.3597

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6841 -84.3186 -79.0440 -8.5054 6.5540 -9.5189

JOB |

Energies

Energy Value Units
SCF Done: -936.554023941 Eh

Energy Value Units
HF -936.5540239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6411 2.0825 5.3976 6.3597

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6841 -84.3186 -79.0440 -8.5054 6.5540 -9.5189

JOB |

Energies

Energy Value Units
SCF Done: -936.554023941 Eh

Energy Value Units
HF -936.5540239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6411 2.0825 5.3976 6.3597

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6841 -84.3186 -79.0440 -8.5054 6.5540 -9.5189

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -936.598501706 Eh

Energy Value Units
HF -936.5985017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5622 2.2922 5.2592 6.2831

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6733 -83.3720 -77.9242 -8.5644 6.0754 -9.3575

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