GENERAL INFO

Title: /6H2O/6Agua-BF3/basicity/gas CONF68
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498449
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

JOB |

Energies

Energy Value Units
SCF Done: -783.902174668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5104 1.6218 0.2566 3.8754

Quadrupole moment

XX YY ZZ XY XZ YZ
17.2296 -32.2933 -49.0639 6.7310 1.7929 1.0979

JOB |

Energies

Energy Value Units
SCF Done: -783.902174668 Eh
Zero-point correction 0.171649 Eh
Thermal correction to Energy 0.191288 Eh
Thermal correction to Enthalpy 0.192232 Eh
Thermal correction to Gibbs Free Energy 0.119873 Eh
Sum of electronic and zero-point Energies -783.730525 Eh
Sum of electronic and thermal Energies -783.710887 Eh
Sum of electronic and thermal Enthalpies -783.709942 Eh
Sum of electronic and thermal Free Energies -783.782302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5104 1.6218 0.2566 3.8754

Quadrupole moment

XX YY ZZ XY XZ YZ
17.2296 -32.2933 -49.0639 6.7310 1.7929 1.0979

JOB |

Energies

Energy Value Units
SCF Done: -783.902174668 Eh

Energy Value Units
HF -783.9021747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5104 1.6218 0.2566 3.8754

Quadrupole moment

XX YY ZZ XY XZ YZ
17.2296 -32.2934 -49.0639 6.7310 1.7929 1.0979

JOB |

Energies

Energy Value Units
SCF Done: -783.902174668 Eh

Energy Value Units
HF -783.9021747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5104 1.6218 0.2566 3.8754

Quadrupole moment

XX YY ZZ XY XZ YZ
17.2296 -32.2934 -49.0639 6.7310 1.7929 1.0979

JOB |

Energies

Energy Value Units
SCF Done: -783.944777703 Eh

Energy Value Units
HF -783.9447777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4750 1.6348 0.1621 3.8437

Quadrupole moment

XX YY ZZ XY XZ YZ
17.5289 -32.4163 -48.7283 6.4884 1.9363 1.0290

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