GENERAL INFO

Title: /6H2O/6Agua-BF3/basicity/gas CONF45
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498435
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: -783.901921099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0002 0.8683 -0.9115 3.2536

Quadrupole moment

XX YY ZZ XY XZ YZ
23.7754 -32.4657 -56.6099 6.1869 2.2760 1.1765

JOB |

Energies

Energy Value Units
SCF Done: -783.901921099 Eh
Zero-point correction 0.172134 Eh
Thermal correction to Energy 0.192264 Eh
Thermal correction to Enthalpy 0.193208 Eh
Thermal correction to Gibbs Free Energy 0.120086 Eh
Sum of electronic and zero-point Energies -783.729787 Eh
Sum of electronic and thermal Energies -783.709657 Eh
Sum of electronic and thermal Enthalpies -783.708713 Eh
Sum of electronic and thermal Free Energies -783.781835 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0002 0.8683 -0.9115 3.2536

Quadrupole moment

XX YY ZZ XY XZ YZ
23.7754 -32.4657 -56.6099 6.1869 2.2760 1.1765

JOB |

Energies

Energy Value Units
SCF Done: -783.901921099 Eh

Energy Value Units
HF -783.9019211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0002 0.8683 -0.9115 3.2536

Quadrupole moment

XX YY ZZ XY XZ YZ
23.7754 -32.4657 -56.6099 6.1869 2.2760 1.1765

JOB |

Energies

Energy Value Units
SCF Done: -783.901921099 Eh

Energy Value Units
HF -783.9019211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0002 0.8683 -0.9115 3.2536

Quadrupole moment

XX YY ZZ XY XZ YZ
23.7754 -32.4657 -56.6099 6.1869 2.2760 1.1765

JOB |

Energies

Energy Value Units
SCF Done: -783.944003548 Eh

Energy Value Units
HF -783.9440035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8426 0.8622 -0.9333 3.1137

Quadrupole moment

XX YY ZZ XY XZ YZ
23.8014 -32.7208 -56.0621 5.5660 2.2692 1.1012

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