GENERAL INFO

Title: /7H2O/7H2O-BF3/gas CONF56
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496584
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: -860.028371981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8640 1.0487 0.4318 1.4257

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7925 -74.0882 -57.2188 11.0634 -5.6043 0.5762

JOB |

Energies

Energy Value Units
SCF Done: -860.028371981 Eh
Zero-point correction 0.189196 Eh
Thermal correction to Energy 0.209634 Eh
Thermal correction to Enthalpy 0.210578 Eh
Thermal correction to Gibbs Free Energy 0.139670 Eh
Sum of electronic and zero-point Energies -859.839176 Eh
Sum of electronic and thermal Energies -859.818738 Eh
Sum of electronic and thermal Enthalpies -859.817794 Eh
Sum of electronic and thermal Free Energies -859.888702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8640 1.0487 0.4318 1.4257

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7925 -74.0882 -57.2188 11.0634 -5.6043 0.5762

JOB |

Energies

Energy Value Units
SCF Done: -860.028371981 Eh

Energy Value Units
HF -860.028372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8640 1.0487 0.4318 1.4257

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7925 -74.0882 -57.2188 11.0634 -5.6043 0.5762

JOB |

Energies

Energy Value Units
SCF Done: -860.028371981 Eh

Energy Value Units
HF -860.028372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8640 1.0487 0.4318 1.4257

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7925 -74.0882 -57.2188 11.0634 -5.6043 0.5762

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -860.072951805 Eh

Energy Value Units
HF -860.0729518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7791 1.3255 0.3070 1.5678

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9492 -73.0344 -57.0536 10.4680 -5.3114 0.6308

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