GENERAL INFO

Title: /15H2O/15-agua-BF3/water CONF165
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496680
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H30BF3O15
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1471.94365502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1962 4.7089 -2.4005 6.7487

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6387 -136.0277 -122.8815 14.5547 24.4763 6.4560

JOB |

Energies

Energy Value Units
SCF Done: -1471.94365502 Eh
Zero-point correction 0.385440 Eh
Thermal correction to Energy 0.425933 Eh
Thermal correction to Enthalpy 0.426877 Eh
Thermal correction to Gibbs Free Energy 0.311740 Eh
Sum of electronic and zero-point Energies -1471.558215 Eh
Sum of electronic and thermal Energies -1471.517722 Eh
Sum of electronic and thermal Enthalpies -1471.516778 Eh
Sum of electronic and thermal Free Energies -1471.631915 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1962 4.7089 -2.4005 6.7487

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6387 -136.0276 -122.8815 14.5547 24.4763 6.4560

JOB |

Energies

Energy Value Units
SCF Done: -1471.94365502 Eh

Energy Value Units
HF -1471.943655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1962 4.7089 -2.4005 6.7487

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6387 -136.0277 -122.8815 14.5547 24.4763 6.4560

JOB |

Energies

Energy Value Units
SCF Done: -1471.94365502 Eh

Energy Value Units
HF -1471.943655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1962 4.7089 -2.4005 6.7487

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6387 -136.0277 -122.8815 14.5547 24.4763 6.4560

JOB |

Energies

Energy Value Units
SCF Done: -1472.00462975 Eh

Energy Value Units
HF -1472.0046298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8316 4.9680 -2.2549 6.6669

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1834 -134.4123 -121.3687 13.5944 23.2741 6.4061

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