GENERAL INFO

Title: /8H2O/8h2O-BF3/water CONF16
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495860
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: -936.558678139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0069 5.7073 -6.4801 8.8653

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1684 -83.8956 -75.1794 16.9902 -11.8510 -8.5525

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Energies

Energy Value Units
SCF Done: -936.558678139 Eh
Zero-point correction 0.209135 Eh
Thermal correction to Energy 0.233029 Eh
Thermal correction to Enthalpy 0.233973 Eh
Thermal correction to Gibbs Free Energy 0.155462 Eh
Sum of electronic and zero-point Energies -936.349544 Eh
Sum of electronic and thermal Energies -936.325649 Eh
Sum of electronic and thermal Enthalpies -936.324705 Eh
Sum of electronic and thermal Free Energies -936.403216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0069 5.7073 -6.4801 8.8653

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1684 -83.8956 -75.1794 16.9902 -11.8510 -8.5525

JOB |

Energies

Energy Value Units
SCF Done: -936.558678139 Eh

Energy Value Units
HF -936.5586781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0069 5.7073 -6.4801 8.8653

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1684 -83.8956 -75.1794 16.9902 -11.8510 -8.5525

JOB |

Energies

Energy Value Units
SCF Done: -936.558678139 Eh

Energy Value Units
HF -936.5586781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0069 5.7073 -6.4801 8.8653

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1684 -83.8956 -75.1794 16.9902 -11.8510 -8.5525

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -936.602689330 Eh

Energy Value Units
HF -936.6026893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0269 5.7731 -6.1424 8.6699

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3541 -83.0445 -74.3925 16.2287 -11.3715 -8.2792

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