GENERAL INFO

Title: /6H2O/6Agua-BF3/acidity/water CONF25
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498490
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: -783.144322611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4444 -2.5628 0.9164 6.0868

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1201 -91.3059 -62.9967 0.5228 10.5901 -3.8926

JOB |

Energies

Energy Value Units
SCF Done: -783.144322611 Eh
Zero-point correction 0.148388 Eh
Thermal correction to Energy 0.167376 Eh
Thermal correction to Enthalpy 0.168320 Eh
Thermal correction to Gibbs Free Energy 0.101442 Eh
Sum of electronic and zero-point Energies -782.995934 Eh
Sum of electronic and thermal Energies -782.976946 Eh
Sum of electronic and thermal Enthalpies -782.976002 Eh
Sum of electronic and thermal Free Energies -783.042881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4444 -2.5628 0.9164 6.0868

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1201 -91.3059 -62.9967 0.5228 10.5901 -3.8926

JOB |

Energies

Energy Value Units
SCF Done: -783.144322611 Eh

Energy Value Units
HF -783.1443226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4444 -2.5628 0.9164 6.0868

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1201 -91.3059 -62.9967 0.5228 10.5901 -3.8926

JOB |

Energies

Energy Value Units
SCF Done: -783.144322611 Eh

Energy Value Units
HF -783.1443226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4444 -2.5628 0.9164 6.0868

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1201 -91.3059 -62.9967 0.5228 10.5901 -3.8926

JOB |

Energies

Energy Value Units
SCF Done: -783.181697662 Eh

Energy Value Units
HF -783.1816977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2848 -2.3391 0.9276 5.8533

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0438 -89.9366 -62.7143 0.5063 10.0481 -3.8351

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