GENERAL INFO

Title: /9H2O/9Agua-BF3/acidity/gas CONF22
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497881
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: -1012.49909726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0750 3.4070 -0.1430 3.9918

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5400 -98.5753 -103.2520 -1.8926 0.5452 1.4491

JOB |

Energies

Energy Value Units
SCF Done: -1012.49909726 Eh
Zero-point correction 0.232281 Eh
Thermal correction to Energy 0.257183 Eh
Thermal correction to Enthalpy 0.258127 Eh
Thermal correction to Gibbs Free Energy 0.178343 Eh
Sum of electronic and zero-point Energies -1012.266816 Eh
Sum of electronic and thermal Energies -1012.241914 Eh
Sum of electronic and thermal Enthalpies -1012.240970 Eh
Sum of electronic and thermal Free Energies -1012.320754 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0750 3.4070 -0.1430 3.9918

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5400 -98.5753 -103.2520 -1.8926 0.5452 1.4491

JOB |

Energies

Energy Value Units
SCF Done: -1012.49909726 Eh

Energy Value Units
HF -1012.4990973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0750 3.4070 -0.1430 3.9918

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5400 -98.5753 -103.2520 -1.8926 0.5452 1.4491

JOB |

Energies

Energy Value Units
SCF Done: -1012.49909726 Eh

Energy Value Units
HF -1012.4990973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0750 3.4070 -0.1430 3.9918

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5400 -98.5753 -103.2520 -1.8926 0.5452 1.4491

JOB |

Energies

Energy Value Units
SCF Done: -1012.55014816 Eh

Energy Value Units
HF -1012.5501482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9420 3.0676 -0.1401 3.6334

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5137 -97.7271 -102.0323 -1.6770 0.5065 1.3553

Report data Creative Commons License
This HTML file Creative Commons License