GENERAL INFO

Title: /9H2O/9Agua-BF3/acidity/gas CONF17
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497869
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: -1012.50169290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5497 2.2713 -2.1689 3.1882

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1093 -111.4841 -100.2989 10.5528 0.5240 -0.2959

JOB |

Energies

Energy Value Units
SCF Done: -1012.50169290 Eh
Zero-point correction 0.233388 Eh
Thermal correction to Energy 0.257517 Eh
Thermal correction to Enthalpy 0.258462 Eh
Thermal correction to Gibbs Free Energy 0.180674 Eh
Sum of electronic and zero-point Energies -1012.268305 Eh
Sum of electronic and thermal Energies -1012.244175 Eh
Sum of electronic and thermal Enthalpies -1012.243231 Eh
Sum of electronic and thermal Free Energies -1012.321019 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5497 2.2713 -2.1689 3.1882

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1093 -111.4841 -100.2989 10.5528 0.5240 -0.2959

JOB |

Energies

Energy Value Units
SCF Done: -1012.50169290 Eh

Energy Value Units
HF -1012.5016929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5497 2.2713 -2.1689 3.1882

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1093 -111.4841 -100.2989 10.5528 0.5240 -0.2959

JOB |

Energies

Energy Value Units
SCF Done: -1012.50169290 Eh

Energy Value Units
HF -1012.5016929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5497 2.2713 -2.1689 3.1882

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1093 -111.4841 -100.2989 10.5528 0.5240 -0.2959

JOB |

Energies

Energy Value Units
SCF Done: -1012.55290894 Eh

Energy Value Units
HF -1012.5529089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7275 2.1895 -1.9885 3.0458

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8125 -109.8396 -99.0545 9.7276 0.3311 -0.2121

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