GENERAL INFO

Title: /6H2O/6Agua-BF3/basicity/water CONF43
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498271
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H13BF3O6
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: -784.016029454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2284 0.7648 -1.3590 6.4207

Quadrupole moment

XX YY ZZ XY XZ YZ
21.3201 -48.9367 -54.6613 -1.6479 1.1670 5.8888

JOB |

Energies

Energy Value Units
SCF Done: -784.016029454 Eh
Zero-point correction 0.172149 Eh
Thermal correction to Energy 0.190686 Eh
Thermal correction to Enthalpy 0.191630 Eh
Thermal correction to Gibbs Free Energy 0.123895 Eh
Sum of electronic and zero-point Energies -783.843880 Eh
Sum of electronic and thermal Energies -783.825343 Eh
Sum of electronic and thermal Enthalpies -783.824399 Eh
Sum of electronic and thermal Free Energies -783.892135 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2284 0.7648 -1.3590 6.4207

Quadrupole moment

XX YY ZZ XY XZ YZ
21.3201 -48.9367 -54.6612 -1.6479 1.1670 5.8888

JOB |

Energies

Energy Value Units
SCF Done: -784.016029454 Eh

Energy Value Units
HF -784.0160295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2284 0.7648 -1.3590 6.4207

Quadrupole moment

XX YY ZZ XY XZ YZ
21.3201 -48.9367 -54.6613 -1.6479 1.1670 5.8888

JOB |

Energies

Energy Value Units
SCF Done: -784.016029454 Eh

Energy Value Units
HF -784.0160295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2284 0.7648 -1.3590 6.4207

Quadrupole moment

XX YY ZZ XY XZ YZ
21.3201 -48.9367 -54.6613 -1.6479 1.1670 5.8888

JOB |

Energies

Energy Value Units
SCF Done: -784.054639494 Eh

Energy Value Units
HF -784.0546395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1343 0.9277 -1.4744 6.3768

Quadrupole moment

XX YY ZZ XY XZ YZ
21.5234 -48.4743 -54.0957 -1.5865 0.9547 5.5966

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