GENERAL INFO

Title: /6H2O/6Agua-BF3/basicity/water CONF85
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498347
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: -784.016946707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0142 3.9116 1.3300 4.1315

Quadrupole moment

XX YY ZZ XY XZ YZ
17.8755 -40.9250 -58.0137 8.1111 1.6017 -8.7334

JOB |

Energies

Energy Value Units
SCF Done: -784.016946707 Eh
Zero-point correction 0.171674 Eh
Thermal correction to Energy 0.190535 Eh
Thermal correction to Enthalpy 0.191479 Eh
Thermal correction to Gibbs Free Energy 0.122150 Eh
Sum of electronic and zero-point Energies -783.845272 Eh
Sum of electronic and thermal Energies -783.826412 Eh
Sum of electronic and thermal Enthalpies -783.825468 Eh
Sum of electronic and thermal Free Energies -783.894797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0142 3.9116 1.3300 4.1315

Quadrupole moment

XX YY ZZ XY XZ YZ
17.8756 -40.9249 -58.0137 8.1111 1.6018 -8.7334

JOB |

Energies

Energy Value Units
SCF Done: -784.016946707 Eh

Energy Value Units
HF -784.0169467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0142 3.9116 1.3300 4.1315

Quadrupole moment

XX YY ZZ XY XZ YZ
17.8755 -40.9249 -58.0137 8.1111 1.6018 -8.7334

JOB |

Energies

Energy Value Units
SCF Done: -784.016946707 Eh

Energy Value Units
HF -784.0169467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0142 3.9116 1.3300 4.1315

Quadrupole moment

XX YY ZZ XY XZ YZ
17.8755 -40.9249 -58.0137 8.1111 1.6018 -8.7334

JOB |

Energies

Energy Value Units
SCF Done: -784.055627170 Eh

Energy Value Units
HF -784.0556272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0220 3.8573 1.3124 4.0745

Quadrupole moment

XX YY ZZ XY XZ YZ
18.4941 -40.6712 -57.5353 7.8059 1.3712 -8.3657

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