GENERAL INFO

Title: /8H2O/8h2O-BF3/gas CONF138
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495732
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: -936.508808973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8710 0.3288 0.8966 1.2925

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4688 -69.1284 -72.9912 -9.2019 -5.2695 4.6547

JOB |

Energies

Energy Value Units
SCF Done: -936.508808973 Eh
Zero-point correction 0.214928 Eh
Thermal correction to Energy 0.238321 Eh
Thermal correction to Enthalpy 0.239265 Eh
Thermal correction to Gibbs Free Energy 0.160938 Eh
Sum of electronic and zero-point Energies -936.293881 Eh
Sum of electronic and thermal Energies -936.270488 Eh
Sum of electronic and thermal Enthalpies -936.269544 Eh
Sum of electronic and thermal Free Energies -936.347871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8710 0.3288 0.8966 1.2925

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4688 -69.1284 -72.9912 -9.2019 -5.2695 4.6547

JOB |

Energies

Energy Value Units
SCF Done: -936.508808973 Eh

Energy Value Units
HF -936.508809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8710 0.3288 0.8966 1.2925

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4688 -69.1284 -72.9912 -9.2019 -5.2695 4.6547

JOB |

Energies

Energy Value Units
SCF Done: -936.508808973 Eh

Energy Value Units
HF -936.508809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8710 0.3288 0.8966 1.2925

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4688 -69.1284 -72.9912 -9.2019 -5.2695 4.6547

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -936.557108484 Eh

Energy Value Units
HF -936.5571085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8095 0.2221 1.0317 1.3300

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5965 -68.5202 -72.3639 -8.8774 -4.9717 4.3940

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