GENERAL INFO

Title: /8H2O/8h2O-BF3/gas CONF3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495768
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: -936.517147018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0136 2.7660 0.0273 3.4215

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1418 -63.8146 -82.9683 12.7193 3.8105 -8.3306

JOB |

Energies

Energy Value Units
SCF Done: -936.517147018 Eh
Zero-point correction 0.217821 Eh
Thermal correction to Energy 0.239554 Eh
Thermal correction to Enthalpy 0.240499 Eh
Thermal correction to Gibbs Free Energy 0.169134 Eh
Sum of electronic and zero-point Energies -936.299326 Eh
Sum of electronic and thermal Energies -936.277593 Eh
Sum of electronic and thermal Enthalpies -936.276648 Eh
Sum of electronic and thermal Free Energies -936.348013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0136 2.7660 0.0273 3.4215

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1418 -63.8146 -82.9683 12.7193 3.8105 -8.3306

JOB |

Energies

Energy Value Units
SCF Done: -936.517147018 Eh

Energy Value Units
HF -936.517147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0136 2.7660 0.0273 3.4215

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1418 -63.8146 -82.9683 12.7193 3.8105 -8.3306

JOB |

Energies

Energy Value Units
SCF Done: -936.517147018 Eh

Energy Value Units
HF -936.517147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0136 2.7660 0.0273 3.4215

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1418 -63.8146 -82.9683 12.7193 3.8105 -8.3306

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -936.564657934 Eh

Energy Value Units
HF -936.5646579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0767 2.7142 0.1466 3.4207

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5932 -63.4441 -81.7485 12.3666 3.7605 -7.9893

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