GENERAL INFO

Title: /9H2O/9Agua-BF3/acidity/gas CONF24
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497885
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: -1012.49888963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3986 -2.9523 -1.3184 3.5228

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5991 -109.2123 -104.8530 0.6293 0.1789 2.5800

JOB |

Energies

Energy Value Units
SCF Done: -1012.49888963 Eh
Zero-point correction 0.231724 Eh
Thermal correction to Energy 0.256704 Eh
Thermal correction to Enthalpy 0.257648 Eh
Thermal correction to Gibbs Free Energy 0.177748 Eh
Sum of electronic and zero-point Energies -1012.267166 Eh
Sum of electronic and thermal Energies -1012.242186 Eh
Sum of electronic and thermal Enthalpies -1012.241242 Eh
Sum of electronic and thermal Free Energies -1012.321141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3986 -2.9523 -1.3184 3.5228

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5991 -109.2123 -104.8530 0.6293 0.1789 2.5800

JOB |

Energies

Energy Value Units
SCF Done: -1012.49888963 Eh

Energy Value Units
HF -1012.4988896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3986 -2.9523 -1.3184 3.5228

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5991 -109.2123 -104.8530 0.6293 0.1789 2.5800

JOB |

Energies

Energy Value Units
SCF Done: -1012.49888963 Eh

Energy Value Units
HF -1012.4988896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3986 -2.9523 -1.3184 3.5228

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5991 -109.2123 -104.8530 0.6293 0.1789 2.5800

JOB |

Energies

Energy Value Units
SCF Done: -1012.54950899 Eh

Energy Value Units
HF -1012.549509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2833 -2.6303 -1.1652 3.1501

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6854 -107.8191 -103.6891 0.5851 0.0835 2.3206

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