GENERAL INFO

Title: /8H2O/8h2O-BF3/water CONF26
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495888
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: -936.558958302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8773 -1.7456 1.6663 3.7553

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.0612 -93.9765 -88.4927 16.0227 1.6207 -5.9990

JOB |

Energies

Energy Value Units
SCF Done: -936.558958302 Eh
Zero-point correction 0.209521 Eh
Thermal correction to Energy 0.233292 Eh
Thermal correction to Enthalpy 0.234236 Eh
Thermal correction to Gibbs Free Energy 0.157098 Eh
Sum of electronic and zero-point Energies -936.349437 Eh
Sum of electronic and thermal Energies -936.325666 Eh
Sum of electronic and thermal Enthalpies -936.324722 Eh
Sum of electronic and thermal Free Energies -936.401860 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8773 -1.7456 1.6663 3.7553

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.0612 -93.9765 -88.4927 16.0227 1.6207 -5.9990

JOB |

Energies

Energy Value Units
SCF Done: -936.558958302 Eh

Energy Value Units
HF -936.5589583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8773 -1.7456 1.6663 3.7553

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.0612 -93.9765 -88.4927 16.0227 1.6207 -5.9990

JOB |

Energies

Energy Value Units
SCF Done: -936.558958302 Eh

Energy Value Units
HF -936.5589583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8773 -1.7456 1.6663 3.7553

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.0612 -93.9765 -88.4927 16.0227 1.6207 -5.9990

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -936.602902628 Eh

Energy Value Units
HF -936.6029026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9417 -1.8412 1.4365 3.7559

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.0575 -92.6563 -87.2059 15.8484 1.6196 -5.8665

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