GENERAL INFO

Title: /8H2O/8h2O-BF3/gas CONF10
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495714
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: -936.513283593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4129 -0.6144 1.8175 3.9152

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3631 -69.8972 -84.5506 4.9605 0.4368 -3.2405

JOB |

Energies

Energy Value Units
SCF Done: -936.513283593 Eh
Zero-point correction 0.216446 Eh
Thermal correction to Energy 0.238912 Eh
Thermal correction to Enthalpy 0.239857 Eh
Thermal correction to Gibbs Free Energy 0.166271 Eh
Sum of electronic and zero-point Energies -936.296838 Eh
Sum of electronic and thermal Energies -936.274371 Eh
Sum of electronic and thermal Enthalpies -936.273427 Eh
Sum of electronic and thermal Free Energies -936.347013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4129 -0.6144 1.8175 3.9152

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3631 -69.8972 -84.5506 4.9605 0.4368 -3.2405

JOB |

Energies

Energy Value Units
SCF Done: -936.513283593 Eh

Energy Value Units
HF -936.5132836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4129 -0.6144 1.8175 3.9152

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3631 -69.8972 -84.5506 4.9605 0.4368 -3.2405

JOB |

Energies

Energy Value Units
SCF Done: -936.513283593 Eh

Energy Value Units
HF -936.5132836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4129 -0.6144 1.8175 3.9152

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3631 -69.8972 -84.5506 4.9605 0.4368 -3.2405

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -936.561535446 Eh

Energy Value Units
HF -936.5615354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2861 -0.4050 1.6174 3.6849

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2378 -69.3486 -83.3637 4.4201 0.4973 -3.0861

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