GENERAL INFO

Title: /9H2O/9Agua-BF3/acidity/gas CONF20
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497877
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: -1012.49902633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1133 3.3800 -0.2089 3.9917

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4474 -98.7441 -103.1892 -2.0498 0.0297 2.0484

JOB |

Energies

Energy Value Units
SCF Done: -1012.49902633 Eh
Zero-point correction 0.232254 Eh
Thermal correction to Energy 0.257151 Eh
Thermal correction to Enthalpy 0.258095 Eh
Thermal correction to Gibbs Free Energy 0.178324 Eh
Sum of electronic and zero-point Energies -1012.266773 Eh
Sum of electronic and thermal Energies -1012.241876 Eh
Sum of electronic and thermal Enthalpies -1012.240932 Eh
Sum of electronic and thermal Free Energies -1012.320702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1133 3.3800 -0.2089 3.9917

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4474 -98.7441 -103.1892 -2.0498 0.0297 2.0484

JOB |

Energies

Energy Value Units
SCF Done: -1012.49902633 Eh

Energy Value Units
HF -1012.4990263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1133 3.3800 -0.2089 3.9917

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4474 -98.7441 -103.1892 -2.0498 0.0297 2.0484

JOB |

Energies

Energy Value Units
SCF Done: -1012.49902633 Eh

Energy Value Units
HF -1012.4990263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1133 3.3800 -0.2089 3.9917

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4474 -98.7441 -103.1892 -2.0498 0.0297 2.0484

JOB |

Energies

Energy Value Units
SCF Done: -1012.55013034 Eh

Energy Value Units
HF -1012.5501303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9781 3.0405 -0.1978 3.6327

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4286 -97.8930 -101.9626 -1.8244 0.0678 1.8396

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