GENERAL INFO

Title: /7H2O/7H2O-BF3/gas CONF54
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496582
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H14BF3O7
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: -860.031189098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2239 -0.7997 1.1479 3.5143

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6988 -71.9642 -55.1100 -7.0087 -0.7872 -0.2166

JOB |

Energies

Energy Value Units
SCF Done: -860.031189098 Eh
Zero-point correction 0.191107 Eh
Thermal correction to Energy 0.210465 Eh
Thermal correction to Enthalpy 0.211409 Eh
Thermal correction to Gibbs Free Energy 0.144318 Eh
Sum of electronic and zero-point Energies -859.840082 Eh
Sum of electronic and thermal Energies -859.820724 Eh
Sum of electronic and thermal Enthalpies -859.819780 Eh
Sum of electronic and thermal Free Energies -859.886872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2239 -0.7997 1.1479 3.5143

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6988 -71.9642 -55.1100 -7.0087 -0.7872 -0.2166

JOB |

Energies

Energy Value Units
SCF Done: -860.031189098 Eh

Energy Value Units
HF -860.0311891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2239 -0.7997 1.1479 3.5143

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6988 -71.9642 -55.1100 -7.0087 -0.7872 -0.2166

JOB |

Energies

Energy Value Units
SCF Done: -860.031189098 Eh

Energy Value Units
HF -860.0311891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2239 -0.7997 1.1479 3.5143

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6988 -71.9642 -55.1100 -7.0087 -0.7872 -0.2166

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -860.075748267 Eh

Energy Value Units
HF -860.0757483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3649 -0.8329 1.0135 3.6115

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7236 -70.9241 -54.8991 -6.6560 -0.8763 -0.1470

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