GENERAL INFO

Title: /6H2O/6Agua-BF3/basicity/water CONF112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498184
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H13BF3O6
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: 1 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: -784.027072395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.4390 8.8148 -2.4089 13.8736

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.9046 -31.4968 -57.0818 3.7463 -1.4257 0.7095

JOB |

Energies

Energy Value Units
SCF Done: -784.027072395 Eh
Zero-point correction 0.174568 Eh
Thermal correction to Energy 0.192151 Eh
Thermal correction to Enthalpy 0.193096 Eh
Thermal correction to Gibbs Free Energy 0.129635 Eh
Sum of electronic and zero-point Energies -783.852505 Eh
Sum of electronic and thermal Energies -783.834921 Eh
Sum of electronic and thermal Enthalpies -783.833977 Eh
Sum of electronic and thermal Free Energies -783.897437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.4390 8.8148 -2.4089 13.8736

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.9046 -31.4968 -57.0818 3.7463 -1.4257 0.7095

JOB |

Energies

Energy Value Units
SCF Done: -784.027072395 Eh

Energy Value Units
HF -784.0270724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.4390 8.8148 -2.4089 13.8736

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.9046 -31.4968 -57.0818 3.7463 -1.4257 0.7095

JOB |

Energies

Energy Value Units
SCF Done: -784.027072395 Eh

Energy Value Units
HF -784.0270724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.4390 8.8148 -2.4089 13.8736

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.9046 -31.4968 -57.0818 3.7463 -1.4257 0.7095

JOB |

Energies

Energy Value Units
SCF Done: -784.065265087 Eh

Energy Value Units
HF -784.0652651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.5373 8.8603 -2.3500 13.9665

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.4170 -31.2879 -56.4562 3.7642 -1.3866 0.7098

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