GENERAL INFO

Title: /6H2O/6Agua-BF3/acidity/water CONF11
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498466
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: -783.148611121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2258 3.6830 0.9220 4.9820

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7387 -80.4392 -73.2547 1.4346 5.5164 -2.0152

JOB |

Energies

Energy Value Units
SCF Done: -783.148611121 Eh
Zero-point correction 0.149413 Eh
Thermal correction to Energy 0.167587 Eh
Thermal correction to Enthalpy 0.168531 Eh
Thermal correction to Gibbs Free Energy 0.103941 Eh
Sum of electronic and zero-point Energies -782.999198 Eh
Sum of electronic and thermal Energies -782.981025 Eh
Sum of electronic and thermal Enthalpies -782.980080 Eh
Sum of electronic and thermal Free Energies -783.044670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2258 3.6830 0.9220 4.9820

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7387 -80.4392 -73.2547 1.4346 5.5164 -2.0152

JOB |

Energies

Energy Value Units
SCF Done: -783.148611121 Eh

Energy Value Units
HF -783.1486111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2258 3.6830 0.9220 4.9820

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7387 -80.4392 -73.2547 1.4346 5.5164 -2.0152

JOB |

Energies

Energy Value Units
SCF Done: -783.148611121 Eh

Energy Value Units
HF -783.1486111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2258 3.6830 0.9220 4.9820

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7387 -80.4392 -73.2547 1.4346 5.5164 -2.0152

JOB |

Energies

Energy Value Units
SCF Done: -783.186243674 Eh

Energy Value Units
HF -783.1862437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8745 3.5431 0.9440 4.6592

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1700 -79.4185 -72.5006 1.4796 5.3322 -1.8853

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