GENERAL INFO

Title: /9H2O/9Agua-BF3/acidity/gas CONF27
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497891
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: -1012.49861409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3081 -0.8953 -2.1170 4.0283

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2536 -105.0916 -100.6540 -2.4463 -1.2344 -3.5190

JOB |

Energies

Energy Value Units
SCF Done: -1012.49861409 Eh
Zero-point correction 0.232256 Eh
Thermal correction to Energy 0.257016 Eh
Thermal correction to Enthalpy 0.257960 Eh
Thermal correction to Gibbs Free Energy 0.178885 Eh
Sum of electronic and zero-point Energies -1012.266358 Eh
Sum of electronic and thermal Energies -1012.241598 Eh
Sum of electronic and thermal Enthalpies -1012.240654 Eh
Sum of electronic and thermal Free Energies -1012.319729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3081 -0.8953 -2.1170 4.0283

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2536 -105.0916 -100.6540 -2.4463 -1.2344 -3.5190

JOB |

Energies

Energy Value Units
SCF Done: -1012.49861409 Eh

Energy Value Units
HF -1012.4986141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3081 -0.8953 -2.1170 4.0283

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2536 -105.0916 -100.6540 -2.4463 -1.2344 -3.5190

JOB |

Energies

Energy Value Units
SCF Done: -1012.49861409 Eh

Energy Value Units
HF -1012.4986141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3081 -0.8953 -2.1170 4.0283

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2536 -105.0916 -100.6540 -2.4463 -1.2344 -3.5190

JOB |

Energies

Energy Value Units
SCF Done: -1012.54958808 Eh

Energy Value Units
HF -1012.5495881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1192 -0.7447 -1.9656 3.7613

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5861 -103.9961 -99.4089 -2.3638 -1.1483 -3.2742

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