GENERAL INFO

Title: /6H2O/6Agua-BF3/acidity/water CONF24
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498488
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: -783.144321438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4230 -2.5607 0.9298 6.0689

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1786 -91.2781 -63.0329 0.5107 10.5549 -3.8396

JOB |

Energies

Energy Value Units
SCF Done: -783.144321438 Eh
Zero-point correction 0.148348 Eh
Thermal correction to Energy 0.167357 Eh
Thermal correction to Enthalpy 0.168301 Eh
Thermal correction to Gibbs Free Energy 0.101356 Eh
Sum of electronic and zero-point Energies -782.995974 Eh
Sum of electronic and thermal Energies -782.976964 Eh
Sum of electronic and thermal Enthalpies -782.976020 Eh
Sum of electronic and thermal Free Energies -783.042966 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4230 -2.5607 0.9298 6.0689

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1786 -91.2781 -63.0329 0.5107 10.5549 -3.8396

JOB |

Energies

Energy Value Units
SCF Done: -783.144321438 Eh

Energy Value Units
HF -783.1443214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4230 -2.5607 0.9298 6.0689

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1786 -91.2781 -63.0329 0.5107 10.5549 -3.8396

JOB |

Energies

Energy Value Units
SCF Done: -783.144321438 Eh

Energy Value Units
HF -783.1443214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4230 -2.5607 0.9298 6.0689

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1786 -91.2781 -63.0329 0.5107 10.5549 -3.8396

JOB |

Energies

Energy Value Units
SCF Done: -783.181694408 Eh

Energy Value Units
HF -783.1816944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2642 -2.3381 0.9403 5.8363

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0996 -89.9097 -62.7500 0.4937 10.0142 -3.7856

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