GENERAL INFO

Title: /9H2O/9Agua-BF3/acidity/gas CONF26
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497889
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: -1012.49863176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3308 -1.0741 -0.1468 1.7165

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9179 -115.4924 -100.3029 -2.7060 -1.0736 0.3892

JOB |

Energies

Energy Value Units
SCF Done: -1012.49863176 Eh
Zero-point correction 0.232900 Eh
Thermal correction to Energy 0.257434 Eh
Thermal correction to Enthalpy 0.258378 Eh
Thermal correction to Gibbs Free Energy 0.179869 Eh
Sum of electronic and zero-point Energies -1012.265732 Eh
Sum of electronic and thermal Energies -1012.241198 Eh
Sum of electronic and thermal Enthalpies -1012.240253 Eh
Sum of electronic and thermal Free Energies -1012.318762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3308 -1.0741 -0.1468 1.7165

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9179 -115.4924 -100.3029 -2.7060 -1.0736 0.3891

JOB |

Energies

Energy Value Units
SCF Done: -1012.49863176 Eh

Energy Value Units
HF -1012.4986318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3308 -1.0741 -0.1468 1.7165

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9179 -115.4924 -100.3029 -2.7060 -1.0736 0.3892

JOB |

Energies

Energy Value Units
SCF Done: -1012.49863176 Eh

Energy Value Units
HF -1012.4986318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3308 -1.0741 -0.1468 1.7165

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9179 -115.4924 -100.3029 -2.7060 -1.0736 0.3892

JOB |

Energies

Energy Value Units
SCF Done: -1012.54999512 Eh

Energy Value Units
HF -1012.5499951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1234 -0.9869 -0.2229 1.5118

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9952 -113.8690 -99.1192 -2.4675 -0.8892 0.3574

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