GENERAL INFO

Title: /9H2O/9Agua-BF3/acidity/gas CONF4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497905
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: -1012.49970365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9680 -2.4375 1.1672 3.3432

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7562 -115.0081 -102.8411 7.6106 0.4075 0.3865

JOB |

Energies

Energy Value Units
SCF Done: -1012.49970365 Eh
Zero-point correction 0.232692 Eh
Thermal correction to Energy 0.257278 Eh
Thermal correction to Enthalpy 0.258222 Eh
Thermal correction to Gibbs Free Energy 0.179797 Eh
Sum of electronic and zero-point Energies -1012.267011 Eh
Sum of electronic and thermal Energies -1012.242426 Eh
Sum of electronic and thermal Enthalpies -1012.241481 Eh
Sum of electronic and thermal Free Energies -1012.319907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9680 -2.4375 1.1672 3.3432

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7562 -115.0081 -102.8411 7.6106 0.4075 0.3865

JOB |

Energies

Energy Value Units
SCF Done: -1012.49970365 Eh

Energy Value Units
HF -1012.4997037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9680 -2.4375 1.1672 3.3432

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7562 -115.0081 -102.8411 7.6106 0.4075 0.3865

JOB |

Energies

Energy Value Units
SCF Done: -1012.49970365 Eh

Energy Value Units
HF -1012.4997037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9680 -2.4375 1.1672 3.3432

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7562 -115.0081 -102.8411 7.6106 0.4075 0.3865

JOB |

Energies

Energy Value Units
SCF Done: -1012.55041711 Eh

Energy Value Units
HF -1012.5504171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7434 -2.1796 1.1907 3.0345

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8886 -113.3994 -101.7282 7.1600 0.3700 0.2151

Report data Creative Commons License
This HTML file Creative Commons License