GENERAL INFO

Title: /8H2O/8h2O-BF3/gas CONF5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495796
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: -936.514564019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3025 3.0092 0.3033 4.4782

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2438 -70.1891 -82.6110 -2.6711 1.8453 3.8288

JOB |

Energies

Energy Value Units
SCF Done: -936.514564019 Eh
Zero-point correction 0.217037 Eh
Thermal correction to Energy 0.239477 Eh
Thermal correction to Enthalpy 0.240421 Eh
Thermal correction to Gibbs Free Energy 0.165822 Eh
Sum of electronic and zero-point Energies -936.297527 Eh
Sum of electronic and thermal Energies -936.275087 Eh
Sum of electronic and thermal Enthalpies -936.274143 Eh
Sum of electronic and thermal Free Energies -936.348743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3025 3.0092 0.3033 4.4782

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2437 -70.1891 -82.6110 -2.6711 1.8453 3.8288

JOB |

Energies

Energy Value Units
SCF Done: -936.514564019 Eh

Energy Value Units
HF -936.514564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3025 3.0092 0.3033 4.4782

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2438 -70.1892 -82.6111 -2.6711 1.8453 3.8288

JOB |

Energies

Energy Value Units
SCF Done: -936.514564019 Eh

Energy Value Units
HF -936.514564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3025 3.0092 0.3033 4.4782

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2438 -70.1892 -82.6111 -2.6711 1.8453 3.8288

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -936.562432406 Eh

Energy Value Units
HF -936.5624324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1452 3.0097 0.4292 4.3744

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8265 -69.7826 -81.4893 -2.3563 1.8472 3.5606

Report data Creative Commons License
This HTML file Creative Commons License