GENERAL INFO

Title: /8H2O/8h2O-BF3/gas CONF33
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495772
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: -936.514283715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2777 2.0020 0.6428 3.8942

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8249 -60.2939 -87.1325 0.5986 -0.5175 1.4077

JOB |

Energies

Energy Value Units
SCF Done: -936.514283715 Eh
Zero-point correction 0.216183 Eh
Thermal correction to Energy 0.238842 Eh
Thermal correction to Enthalpy 0.239786 Eh
Thermal correction to Gibbs Free Energy 0.164978 Eh
Sum of electronic and zero-point Energies -936.298101 Eh
Sum of electronic and thermal Energies -936.275442 Eh
Sum of electronic and thermal Enthalpies -936.274497 Eh
Sum of electronic and thermal Free Energies -936.349306 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2777 2.0020 0.6428 3.8942

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8249 -60.2939 -87.1325 0.5986 -0.5175 1.4077

JOB |

Energies

Energy Value Units
SCF Done: -936.514283715 Eh

Energy Value Units
HF -936.5142837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2777 2.0020 0.6428 3.8942

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8249 -60.2939 -87.1325 0.5986 -0.5175 1.4077

JOB |

Energies

Energy Value Units
SCF Done: -936.514283715 Eh

Energy Value Units
HF -936.5142837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2777 2.0020 0.6428 3.8942

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8249 -60.2939 -87.1325 0.5986 -0.5175 1.4077

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -936.562357072 Eh

Energy Value Units
HF -936.5623571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1232 2.0671 0.6470 3.8008

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8687 -60.3484 -85.8598 0.8094 -0.5433 1.2181

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