GENERAL INFO

Title: /8H2O/8h2O-BF3/water CONF40
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495916
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: -936.558342063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7664 1.8824 -1.9635 4.6460

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4341 -67.7502 -83.6750 -8.7805 -9.2679 8.5428

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Energies

Energy Value Units
SCF Done: -936.558342063 Eh
Zero-point correction 0.210074 Eh
Thermal correction to Energy 0.233598 Eh
Thermal correction to Enthalpy 0.234543 Eh
Thermal correction to Gibbs Free Energy 0.158318 Eh
Sum of electronic and zero-point Energies -936.348268 Eh
Sum of electronic and thermal Energies -936.324744 Eh
Sum of electronic and thermal Enthalpies -936.323800 Eh
Sum of electronic and thermal Free Energies -936.400024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7664 1.8824 -1.9635 4.6460

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4341 -67.7502 -83.6750 -8.7805 -9.2679 8.5428

JOB |

Energies

Energy Value Units
SCF Done: -936.558342063 Eh

Energy Value Units
HF -936.5583421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7664 1.8824 -1.9635 4.6460

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4341 -67.7502 -83.6750 -8.7805 -9.2679 8.5428

JOB |

Energies

Energy Value Units
SCF Done: -936.558342063 Eh

Energy Value Units
HF -936.5583421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7664 1.8824 -1.9635 4.6460

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4341 -67.7502 -83.6750 -8.7805 -9.2679 8.5428

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -936.602251896 Eh

Energy Value Units
HF -936.6022519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7866 1.9740 -2.0782 4.7491

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3735 -67.0889 -82.5111 -8.7842 -8.7779 8.2279

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