GENERAL INFO

Title: /8H2O/8h2O-BF3/gas CONF14
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495734
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: -936.512540694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5336 1.7096 -1.4292 5.0516

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3770 -73.4995 -80.0702 4.4105 1.8484 9.2591

JOB |

Energies

Energy Value Units
SCF Done: -936.512540694 Eh
Zero-point correction 0.216684 Eh
Thermal correction to Energy 0.239246 Eh
Thermal correction to Enthalpy 0.240190 Eh
Thermal correction to Gibbs Free Energy 0.165814 Eh
Sum of electronic and zero-point Energies -936.295857 Eh
Sum of electronic and thermal Energies -936.273295 Eh
Sum of electronic and thermal Enthalpies -936.272351 Eh
Sum of electronic and thermal Free Energies -936.346726 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5336 1.7096 -1.4292 5.0516

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3770 -73.4995 -80.0702 4.4105 1.8484 9.2591

JOB |

Energies

Energy Value Units
SCF Done: -936.512540694 Eh

Energy Value Units
HF -936.5125407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5336 1.7096 -1.4292 5.0516

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3770 -73.4995 -80.0702 4.4105 1.8484 9.2591

JOB |

Energies

Energy Value Units
SCF Done: -936.512540694 Eh

Energy Value Units
HF -936.5125407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5336 1.7096 -1.4292 5.0516

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3770 -73.4995 -80.0702 4.4105 1.8484 9.2591

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -936.560399858 Eh

Energy Value Units
HF -936.5603999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4356 1.8229 -1.2510 4.9561

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0765 -72.7650 -79.0138 4.4367 1.9786 8.8457

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