GENERAL INFO

Title: /15H2O/15-agua-BF3/water CONF526
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496692
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: -1471.94146512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5487 2.8638 -1.1268 3.4452

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0161 -119.0507 -121.3491 -0.5621 -2.6105 -8.5950

JOB |

Energies

Energy Value Units
SCF Done: -1471.94146512 Eh
Zero-point correction 0.383864 Eh
Thermal correction to Energy 0.424938 Eh
Thermal correction to Enthalpy 0.425883 Eh
Thermal correction to Gibbs Free Energy 0.310776 Eh
Sum of electronic and zero-point Energies -1471.557601 Eh
Sum of electronic and thermal Energies -1471.516527 Eh
Sum of electronic and thermal Enthalpies -1471.515582 Eh
Sum of electronic and thermal Free Energies -1471.630689 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5487 2.8638 -1.1268 3.4452

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0161 -119.0507 -121.3492 -0.5621 -2.6105 -8.5950

JOB |

Energies

Energy Value Units
SCF Done: -1471.94146512 Eh

Energy Value Units
HF -1471.9414651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5487 2.8638 -1.1268 3.4452

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0161 -119.0507 -121.3491 -0.5621 -2.6105 -8.5950

JOB |

Energies

Energy Value Units
SCF Done: -1471.94146512 Eh

Energy Value Units
HF -1471.9414651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5487 2.8638 -1.1268 3.4452

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0161 -119.0507 -121.3491 -0.5621 -2.6105 -8.5950

JOB |

Energies

Energy Value Units
SCF Done: -1472.00263429 Eh

Energy Value Units
HF -1472.0026343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3251 2.8178 -1.3465 3.3925

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8973 -117.7040 -120.1807 -0.2077 -3.0072 -8.1059

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