GENERAL INFO

Title: /8H2O/8h2O-BF3/gas CONF96
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495820
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: -936.510942532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1426 0.8693 0.0067 1.4357

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8823 -82.2988 -76.8434 -11.2759 7.8910 -6.8724

JOB |

Energies

Energy Value Units
SCF Done: -936.510942532 Eh
Zero-point correction 0.215894 Eh
Thermal correction to Energy 0.238688 Eh
Thermal correction to Enthalpy 0.239632 Eh
Thermal correction to Gibbs Free Energy 0.164397 Eh
Sum of electronic and zero-point Energies -936.295048 Eh
Sum of electronic and thermal Energies -936.272255 Eh
Sum of electronic and thermal Enthalpies -936.271311 Eh
Sum of electronic and thermal Free Energies -936.346546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1426 0.8693 0.0067 1.4357

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8823 -82.2988 -76.8434 -11.2759 7.8910 -6.8724

JOB |

Energies

Energy Value Units
SCF Done: -936.510942532 Eh

Energy Value Units
HF -936.5109425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1426 0.8693 0.0067 1.4357

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8823 -82.2988 -76.8434 -11.2759 7.8910 -6.8724

JOB |

Energies

Energy Value Units
SCF Done: -936.510942532 Eh

Energy Value Units
HF -936.5109425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1426 0.8693 0.0067 1.4357

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8823 -82.2988 -76.8434 -11.2759 7.8910 -6.8724

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -936.559254496 Eh

Energy Value Units
HF -936.5592545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1744 0.9775 0.1485 1.5352

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5518 -81.2552 -75.9567 -10.5791 7.4749 -6.6705

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