GENERAL INFO

Title: /6H2O/6Agua-BF3/basicity/gas CONF107
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498372
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: -783.902174579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5011 -1.6226 0.2520 3.8670

Quadrupole moment

XX YY ZZ XY XZ YZ
17.2781 -32.3229 -49.0546 -6.7158 1.7933 -1.0926

JOB |

Energies

Energy Value Units
SCF Done: -783.902174579 Eh
Zero-point correction 0.171632 Eh
Thermal correction to Energy 0.191269 Eh
Thermal correction to Enthalpy 0.192213 Eh
Thermal correction to Gibbs Free Energy 0.119850 Eh
Sum of electronic and zero-point Energies -783.730542 Eh
Sum of electronic and thermal Energies -783.710906 Eh
Sum of electronic and thermal Enthalpies -783.709962 Eh
Sum of electronic and thermal Free Energies -783.782325 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5011 -1.6226 0.2520 3.8670

Quadrupole moment

XX YY ZZ XY XZ YZ
17.2781 -32.3229 -49.0546 -6.7158 1.7933 -1.0926

JOB |

Energies

Energy Value Units
SCF Done: -783.902174579 Eh

Energy Value Units
HF -783.9021746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5011 -1.6226 0.2520 3.8670

Quadrupole moment

XX YY ZZ XY XZ YZ
17.2781 -32.3229 -49.0546 -6.7158 1.7933 -1.0926

JOB |

Energies

Energy Value Units
SCF Done: -783.902174579 Eh

Energy Value Units
HF -783.9021746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5011 -1.6226 0.2520 3.8670

Quadrupole moment

XX YY ZZ XY XZ YZ
17.2781 -32.3229 -49.0546 -6.7158 1.7933 -1.0926

JOB |

Energies

Energy Value Units
SCF Done: -783.944775687 Eh

Energy Value Units
HF -783.9447757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4656 -1.6361 0.1578 3.8356

Quadrupole moment

XX YY ZZ XY XZ YZ
17.5767 -32.4453 -48.7191 -6.4724 1.9370 -1.0239

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