GENERAL INFO

Title: /8H2O/8h2O-BF3/gas CONF89
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495816
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

JOB |

Energies

Energy Value Units
SCF Done: -936.508451979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3961 -2.3524 0.4270 3.3849

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4193 -76.2560 -65.9788 -11.5753 -1.5981 -6.8657

JOB |

Energies

Energy Value Units
SCF Done: -936.508451979 Eh
Zero-point correction 0.215713 Eh
Thermal correction to Energy 0.238960 Eh
Thermal correction to Enthalpy 0.239904 Eh
Thermal correction to Gibbs Free Energy 0.163289 Eh
Sum of electronic and zero-point Energies -936.292739 Eh
Sum of electronic and thermal Energies -936.269492 Eh
Sum of electronic and thermal Enthalpies -936.268548 Eh
Sum of electronic and thermal Free Energies -936.345163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3961 -2.3524 0.4270 3.3849

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4193 -76.2560 -65.9788 -11.5753 -1.5981 -6.8657

JOB |

Energies

Energy Value Units
SCF Done: -936.508451979 Eh

Energy Value Units
HF -936.508452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3961 -2.3524 0.4270 3.3849

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4193 -76.2560 -65.9788 -11.5753 -1.5981 -6.8657

JOB |

Energies

Energy Value Units
SCF Done: -936.508451979 Eh

Energy Value Units
HF -936.508452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3961 -2.3524 0.4270 3.3849

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4193 -76.2560 -65.9788 -11.5753 -1.5981 -6.8657

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -936.556388872 Eh

Energy Value Units
HF -936.5563889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2259 -2.4164 0.3248 3.3014

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1484 -75.6103 -65.5694 -11.0779 -1.3877 -6.7676

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