GENERAL INFO

Title: /9H2O/9Agua-BF3/acidity/gas CONF58
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497921
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: -1012.49980553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5316 -1.7552 3.0249 3.8179

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6699 -108.0294 -93.3631 -3.7281 -10.0284 1.3330

JOB |

Energies

Energy Value Units
SCF Done: -1012.49980553 Eh
Zero-point correction 0.232254 Eh
Thermal correction to Energy 0.256794 Eh
Thermal correction to Enthalpy 0.257738 Eh
Thermal correction to Gibbs Free Energy 0.178936 Eh
Sum of electronic and zero-point Energies -1012.267551 Eh
Sum of electronic and thermal Energies -1012.243011 Eh
Sum of electronic and thermal Enthalpies -1012.242067 Eh
Sum of electronic and thermal Free Energies -1012.320870 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5316 -1.7552 3.0249 3.8179

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6699 -108.0294 -93.3631 -3.7281 -10.0284 1.3330

JOB |

Energies

Energy Value Units
SCF Done: -1012.49980553 Eh

Energy Value Units
HF -1012.4998055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5316 -1.7552 3.0249 3.8179

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6699 -108.0294 -93.3631 -3.7281 -10.0284 1.3330

JOB |

Energies

Energy Value Units
SCF Done: -1012.49980553 Eh

Energy Value Units
HF -1012.4998055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5316 -1.7552 3.0249 3.8179

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6699 -108.0294 -93.3631 -3.7281 -10.0284 1.3330

JOB |

Energies

Energy Value Units
SCF Done: -1012.54995431 Eh

Energy Value Units
HF -1012.5499543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5382 -1.5131 2.8825 3.6006

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5032 -106.6962 -92.5808 -3.5497 -9.6264 1.1597

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