GENERAL INFO

Title: /8H2O/8h2O-BF3/gas CONF55
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495798
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: -936.510862074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2800 5.3145 -1.4064 6.4016

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5000 -62.0710 -82.2897 9.6657 2.5524 -5.1545

JOB |

Energies

Energy Value Units
SCF Done: -936.510862074 Eh
Zero-point correction 0.216259 Eh
Thermal correction to Energy 0.238888 Eh
Thermal correction to Enthalpy 0.239833 Eh
Thermal correction to Gibbs Free Energy 0.165606 Eh
Sum of electronic and zero-point Energies -936.294603 Eh
Sum of electronic and thermal Energies -936.271974 Eh
Sum of electronic and thermal Enthalpies -936.271029 Eh
Sum of electronic and thermal Free Energies -936.345256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2800 5.3145 -1.4064 6.4016

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5000 -62.0710 -82.2897 9.6657 2.5524 -5.1545

JOB |

Energies

Energy Value Units
SCF Done: -936.510862074 Eh

Energy Value Units
HF -936.5108621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2800 5.3145 -1.4064 6.4016

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5000 -62.0710 -82.2897 9.6657 2.5524 -5.1545

JOB |

Energies

Energy Value Units
SCF Done: -936.510862074 Eh

Energy Value Units
HF -936.5108621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2800 5.3145 -1.4064 6.4016

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5000 -62.0710 -82.2897 9.6657 2.5524 -5.1545

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -936.559480441 Eh

Energy Value Units
HF -936.5594804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0547 5.2158 -1.2329 6.1689

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3449 -61.9697 -81.1775 8.9993 2.4865 -4.9259

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