GENERAL INFO

Title: /8H2O/8h2O-BF3/gas CONF101
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495716
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: -936.512187856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9238 2.3234 0.4563 4.5829

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4696 -60.6372 -82.5868 -13.5840 0.9072 7.1327

JOB |

Energies

Energy Value Units
SCF Done: -936.512187856 Eh
Zero-point correction 0.216704 Eh
Thermal correction to Energy 0.239409 Eh
Thermal correction to Enthalpy 0.240354 Eh
Thermal correction to Gibbs Free Energy 0.164519 Eh
Sum of electronic and zero-point Energies -936.295484 Eh
Sum of electronic and thermal Energies -936.272778 Eh
Sum of electronic and thermal Enthalpies -936.271834 Eh
Sum of electronic and thermal Free Energies -936.347669 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9238 2.3234 0.4563 4.5829

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4696 -60.6372 -82.5868 -13.5840 0.9072 7.1327

JOB |

Energies

Energy Value Units
SCF Done: -936.512187856 Eh

Energy Value Units
HF -936.5121879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9238 2.3234 0.4563 4.5829

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4696 -60.6372 -82.5868 -13.5840 0.9072 7.1327

JOB |

Energies

Energy Value Units
SCF Done: -936.512187856 Eh

Energy Value Units
HF -936.5121879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9238 2.3234 0.4563 4.5829

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4696 -60.6372 -82.5868 -13.5840 0.9072 7.1327

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -936.559968337 Eh

Energy Value Units
HF -936.5599683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9236 2.2987 0.3133 4.5581

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9714 -60.5566 -81.3256 -13.0437 0.9732 6.8469

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