GENERAL INFO

Title: /8H2O/8h2O-BF3/gas CONF18
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495738
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: -936.512115023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3854 -1.3735 -1.2136 2.2976

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1797 -72.5222 -81.7517 -12.4932 4.5831 -8.8681

JOB |

Energies

Energy Value Units
SCF Done: -936.512115023 Eh
Zero-point correction 0.215993 Eh
Thermal correction to Energy 0.238645 Eh
Thermal correction to Enthalpy 0.239590 Eh
Thermal correction to Gibbs Free Energy 0.165673 Eh
Sum of electronic and zero-point Energies -936.296122 Eh
Sum of electronic and thermal Energies -936.273470 Eh
Sum of electronic and thermal Enthalpies -936.272525 Eh
Sum of electronic and thermal Free Energies -936.346442 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3854 -1.3735 -1.2136 2.2976

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1797 -72.5222 -81.7517 -12.4932 4.5831 -8.8681

JOB |

Energies

Energy Value Units
SCF Done: -936.512115023 Eh

Energy Value Units
HF -936.512115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3854 -1.3735 -1.2136 2.2976

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1797 -72.5222 -81.7517 -12.4932 4.5831 -8.8681

JOB |

Energies

Energy Value Units
SCF Done: -936.512115023 Eh

Energy Value Units
HF -936.512115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3854 -1.3735 -1.2136 2.2976

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1797 -72.5222 -81.7517 -12.4932 4.5831 -8.8681

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -936.560866422 Eh

Energy Value Units
HF -936.5608664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2812 -1.1208 -1.0439 1.9968

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7646 -71.8793 -80.6928 -12.0201 4.3966 -8.4099

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