GENERAL INFO

Title: /9H2O/9Agua-BF3/acidity/gas CONF15
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497867
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: -1012.50045466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5296 -0.0254 -2.1387 5.0092

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1024 -105.6903 -99.5656 11.0196 -6.5104 -2.0383

JOB |

Energies

Energy Value Units
SCF Done: -1012.50045466 Eh
Zero-point correction 0.232644 Eh
Thermal correction to Energy 0.257144 Eh
Thermal correction to Enthalpy 0.258088 Eh
Thermal correction to Gibbs Free Energy 0.179119 Eh
Sum of electronic and zero-point Energies -1012.267810 Eh
Sum of electronic and thermal Energies -1012.243311 Eh
Sum of electronic and thermal Enthalpies -1012.242367 Eh
Sum of electronic and thermal Free Energies -1012.321336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5296 -0.0254 -2.1387 5.0092

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1024 -105.6903 -99.5656 11.0196 -6.5104 -2.0383

JOB |

Energies

Energy Value Units
SCF Done: -1012.50045466 Eh

Energy Value Units
HF -1012.5004547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5296 -0.0254 -2.1387 5.0092

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1024 -105.6903 -99.5656 11.0196 -6.5104 -2.0383

JOB |

Energies

Energy Value Units
SCF Done: -1012.50045466 Eh

Energy Value Units
HF -1012.5004547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5296 -0.0254 -2.1387 5.0092

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1024 -105.6903 -99.5656 11.0196 -6.5104 -2.0383

JOB |

Energies

Energy Value Units
SCF Done: -1012.55171287 Eh

Energy Value Units
HF -1012.5517129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2994 0.1059 -1.9937 4.7404

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7858 -104.6855 -98.4292 10.3045 -6.1806 -1.8123

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