GENERAL INFO

Title: /6H2O/6Agua-BF3/acidity/water CONF33
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498500
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H11BF3O6
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: -783.144416919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2983 -4.1601 -4.0106 6.2188

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9017 -83.9216 -72.1113 -2.7405 10.4119 5.8839

JOB |

Energies

Energy Value Units
SCF Done: -783.144416919 Eh
Zero-point correction 0.148878 Eh
Thermal correction to Energy 0.167688 Eh
Thermal correction to Enthalpy 0.168633 Eh
Thermal correction to Gibbs Free Energy 0.102126 Eh
Sum of electronic and zero-point Energies -782.995539 Eh
Sum of electronic and thermal Energies -782.976728 Eh
Sum of electronic and thermal Enthalpies -782.975784 Eh
Sum of electronic and thermal Free Energies -783.042291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2983 -4.1601 -4.0106 6.2188

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9017 -83.9216 -72.1113 -2.7405 10.4119 5.8839

JOB |

Energies

Energy Value Units
SCF Done: -783.144416919 Eh

Energy Value Units
HF -783.1444169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2983 -4.1601 -4.0106 6.2188

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9017 -83.9216 -72.1113 -2.7405 10.4119 5.8839

JOB |

Energies

Energy Value Units
SCF Done: -783.144416919 Eh

Energy Value Units
HF -783.1444169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2983 -4.1601 -4.0106 6.2188

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9017 -83.9216 -72.1113 -2.7405 10.4119 5.8839

JOB |

Energies

Energy Value Units
SCF Done: -783.182302348 Eh

Energy Value Units
HF -783.1823023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4189 -3.8712 -3.8039 5.9420

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2046 -82.6734 -71.4952 -2.4763 9.9850 5.7010

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