GENERAL INFO

Title: /6H2O/6Agua-BF3/acidity/water CONF7
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498556
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: -783.148354601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7999 4.5251 -4.2827 6.4852

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7302 -76.0173 -74.2800 -3.6050 -2.7509 -9.8925

JOB |

Energies

Energy Value Units
SCF Done: -783.148354601 Eh
Zero-point correction 0.149575 Eh
Thermal correction to Energy 0.167649 Eh
Thermal correction to Enthalpy 0.168593 Eh
Thermal correction to Gibbs Free Energy 0.104277 Eh
Sum of electronic and zero-point Energies -782.998780 Eh
Sum of electronic and thermal Energies -782.980705 Eh
Sum of electronic and thermal Enthalpies -782.979761 Eh
Sum of electronic and thermal Free Energies -783.044078 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7999 4.5251 -4.2827 6.4852

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7302 -76.0173 -74.2800 -3.6050 -2.7509 -9.8925

JOB |

Energies

Energy Value Units
SCF Done: -783.148354601 Eh

Energy Value Units
HF -783.1483546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7999 4.5251 -4.2827 6.4852

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7302 -76.0173 -74.2800 -3.6050 -2.7509 -9.8925

JOB |

Energies

Energy Value Units
SCF Done: -783.148354601 Eh

Energy Value Units
HF -783.1483546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7999 4.5251 -4.2827 6.4852

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7302 -76.0173 -74.2800 -3.6050 -2.7509 -9.8925

JOB |

Energies

Energy Value Units
SCF Done: -783.185979131 Eh

Energy Value Units
HF -783.1859791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5159 4.3471 -4.1373 6.1897

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2692 -75.1732 -73.5056 -3.3509 -2.7169 -9.5145

Report data Creative Commons License
This HTML file Creative Commons License