GENERAL INFO

Title: /9H2O/9Agua-BF3/acidity/gas CONF12
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497816
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: -1012.50017363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5301 -0.6003 -1.1914 3.7738

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3146 -119.3455 -99.3986 -3.5296 -2.0216 2.6617

JOB |

Energies

Energy Value Units
SCF Done: -1012.50017363 Eh
Zero-point correction 0.232807 Eh
Thermal correction to Energy 0.257410 Eh
Thermal correction to Enthalpy 0.258354 Eh
Thermal correction to Gibbs Free Energy 0.179382 Eh
Sum of electronic and zero-point Energies -1012.267367 Eh
Sum of electronic and thermal Energies -1012.242764 Eh
Sum of electronic and thermal Enthalpies -1012.241819 Eh
Sum of electronic and thermal Free Energies -1012.320791 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5301 -0.6003 -1.1914 3.7738

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3146 -119.3455 -99.3986 -3.5296 -2.0216 2.6617

JOB |

Energies

Energy Value Units
SCF Done: -1012.50017363 Eh

Energy Value Units
HF -1012.5001736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5301 -0.6003 -1.1914 3.7738

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3146 -119.3455 -99.3986 -3.5296 -2.0216 2.6617

JOB |

Energies

Energy Value Units
SCF Done: -1012.50017363 Eh

Energy Value Units
HF -1012.5001736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5301 -0.6003 -1.1914 3.7738

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3146 -119.3455 -99.3986 -3.5296 -2.0216 2.6617

JOB |

Energies

Energy Value Units
SCF Done: -1012.55120562 Eh

Energy Value Units
HF -1012.5512056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2265 -0.4363 -1.1058 3.4385

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5558 -117.6171 -98.2769 -3.1068 -2.0397 2.3790

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