GENERAL INFO

Title: /8H2O/8h2O-BF3/gas CONF23
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495762
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: -936.515238542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8812 -0.9652 0.5975 3.0967

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6129 -71.6761 -84.8394 3.0424 2.4034 -1.4592

JOB |

Energies

Energy Value Units
SCF Done: -936.515238542 Eh
Zero-point correction 0.216385 Eh
Thermal correction to Energy 0.238832 Eh
Thermal correction to Enthalpy 0.239776 Eh
Thermal correction to Gibbs Free Energy 0.166315 Eh
Sum of electronic and zero-point Energies -936.298854 Eh
Sum of electronic and thermal Energies -936.276407 Eh
Sum of electronic and thermal Enthalpies -936.275462 Eh
Sum of electronic and thermal Free Energies -936.348923 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8812 -0.9652 0.5975 3.0967

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6129 -71.6761 -84.8394 3.0424 2.4034 -1.4592

JOB |

Energies

Energy Value Units
SCF Done: -936.515238542 Eh

Energy Value Units
HF -936.5152385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8812 -0.9652 0.5975 3.0967

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6129 -71.6761 -84.8394 3.0424 2.4034 -1.4592

JOB |

Energies

Energy Value Units
SCF Done: -936.515238542 Eh

Energy Value Units
HF -936.5152385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8812 -0.9652 0.5975 3.0967

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6129 -71.6761 -84.8394 3.0424 2.4034 -1.4592

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -936.563401981 Eh

Energy Value Units
HF -936.563402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7508 -0.7409 0.6514 2.9223

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6290 -71.0481 -83.6722 2.6598 2.3070 -1.3647

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