GENERAL INFO

Title: /8H2O/8h2O-BF3/gas CONF12
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495728
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: -936.514402228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9577 2.7429 -1.3068 5.8147

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1997 -60.4762 -81.7922 -3.6905 6.7537 1.0890

JOB |

Energies

Energy Value Units
SCF Done: -936.514402228 Eh
Zero-point correction 0.216254 Eh
Thermal correction to Energy 0.238834 Eh
Thermal correction to Enthalpy 0.239778 Eh
Thermal correction to Gibbs Free Energy 0.165130 Eh
Sum of electronic and zero-point Energies -936.298148 Eh
Sum of electronic and thermal Energies -936.275568 Eh
Sum of electronic and thermal Enthalpies -936.274624 Eh
Sum of electronic and thermal Free Energies -936.349272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9577 2.7429 -1.3068 5.8147

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1997 -60.4762 -81.7922 -3.6905 6.7537 1.0890

JOB |

Energies

Energy Value Units
SCF Done: -936.514402228 Eh

Energy Value Units
HF -936.5144022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9577 2.7429 -1.3068 5.8147

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1997 -60.4762 -81.7922 -3.6905 6.7537 1.0890

JOB |

Energies

Energy Value Units
SCF Done: -936.514402228 Eh

Energy Value Units
HF -936.5144022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9577 2.7429 -1.3068 5.8147

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1997 -60.4762 -81.7922 -3.6905 6.7537 1.0890

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -936.562598199 Eh

Energy Value Units
HF -936.5625982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6822 2.7590 -1.1616 5.5574

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3495 -60.5451 -80.7762 -3.7091 6.3326 0.9183

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