GENERAL INFO

Title: /9H2O/9Agua-BF3/acidity/gas CONF19
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497873
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H17BF3O9
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: -1012.49925633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1724 -1.4571 0.0835 1.8721

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7175 -117.3428 -100.2887 -2.7072 1.2713 -0.4246

JOB |

Energies

Energy Value Units
SCF Done: -1012.49925633 Eh
Zero-point correction 0.233218 Eh
Thermal correction to Energy 0.257600 Eh
Thermal correction to Enthalpy 0.258544 Eh
Thermal correction to Gibbs Free Energy 0.180535 Eh
Sum of electronic and zero-point Energies -1012.266039 Eh
Sum of electronic and thermal Energies -1012.241656 Eh
Sum of electronic and thermal Enthalpies -1012.240712 Eh
Sum of electronic and thermal Free Energies -1012.318721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1724 -1.4571 0.0835 1.8721

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7175 -117.3428 -100.2887 -2.7072 1.2713 -0.4246

JOB |

Energies

Energy Value Units
SCF Done: -1012.49925633 Eh

Energy Value Units
HF -1012.4992563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1724 -1.4571 0.0835 1.8721

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7175 -117.3428 -100.2887 -2.7072 1.2713 -0.4246

JOB |

Energies

Energy Value Units
SCF Done: -1012.49925633 Eh

Energy Value Units
HF -1012.4992563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1724 -1.4571 0.0835 1.8721

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7175 -117.3428 -100.2887 -2.7072 1.2713 -0.4246

JOB |

Energies

Energy Value Units
SCF Done: -1012.55100380 Eh

Energy Value Units
HF -1012.5510038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9635 -1.3342 0.1426 1.6519

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8454 -115.5259 -99.1719 -2.4723 1.0660 -0.4906

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