GENERAL INFO

Title: /9H2O/9Agua-BF3/acidity/gas CONF38
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497903
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: -1012.50007316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6900 -1.2836 -1.8797 3.5238

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7787 -111.0759 -103.0994 8.9073 3.6994 2.2416

JOB |

Energies

Energy Value Units
SCF Done: -1012.50007316 Eh
Zero-point correction 0.232861 Eh
Thermal correction to Energy 0.257181 Eh
Thermal correction to Enthalpy 0.258125 Eh
Thermal correction to Gibbs Free Energy 0.179936 Eh
Sum of electronic and zero-point Energies -1012.267212 Eh
Sum of electronic and thermal Energies -1012.242892 Eh
Sum of electronic and thermal Enthalpies -1012.241948 Eh
Sum of electronic and thermal Free Energies -1012.320137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6900 -1.2836 -1.8797 3.5238

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7787 -111.0759 -103.0994 8.9073 3.6994 2.2416

JOB |

Energies

Energy Value Units
SCF Done: -1012.50007316 Eh

Energy Value Units
HF -1012.5000732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6900 -1.2836 -1.8797 3.5238

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7787 -111.0759 -103.0994 8.9073 3.6994 2.2416

JOB |

Energies

Energy Value Units
SCF Done: -1012.50007316 Eh

Energy Value Units
HF -1012.5000732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6900 -1.2836 -1.8797 3.5238

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7787 -111.0759 -103.0994 8.9073 3.6994 2.2416

JOB |

Energies

Energy Value Units
SCF Done: -1012.55018141 Eh

Energy Value Units
HF -1012.5501814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6380 -1.3248 -1.6935 3.4032

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4126 -109.8696 -101.7676 8.2147 3.6033 2.1486

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