GENERAL INFO

Title: /9H2O/9Agua-BF3/acidity/gas CONF6
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497923
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: -1012.50019687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7437 -2.4251 0.3353 3.0056

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9514 -105.1549 -99.8789 1.1523 -0.4860 -4.7015

JOB |

Energies

Energy Value Units
SCF Done: -1012.50019687 Eh
Zero-point correction 0.232783 Eh
Thermal correction to Energy 0.257388 Eh
Thermal correction to Enthalpy 0.258332 Eh
Thermal correction to Gibbs Free Energy 0.179441 Eh
Sum of electronic and zero-point Energies -1012.267414 Eh
Sum of electronic and thermal Energies -1012.242809 Eh
Sum of electronic and thermal Enthalpies -1012.241864 Eh
Sum of electronic and thermal Free Energies -1012.320755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7437 -2.4251 0.3353 3.0056

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9513 -105.1549 -99.8789 1.1523 -0.4860 -4.7015

JOB |

Energies

Energy Value Units
SCF Done: -1012.50019687 Eh

Energy Value Units
HF -1012.5001969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7437 -2.4251 0.3353 3.0056

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9514 -105.1549 -99.8789 1.1523 -0.4860 -4.7015

JOB |

Energies

Energy Value Units
SCF Done: -1012.50019687 Eh

Energy Value Units
HF -1012.5001969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7437 -2.4251 0.3353 3.0056

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9514 -105.1549 -99.8789 1.1523 -0.4860 -4.7015

JOB |

Energies

Energy Value Units
SCF Done: -1012.55154222 Eh

Energy Value Units
HF -1012.5515422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6330 -2.1487 0.3331 2.7193

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9594 -104.0317 -98.8022 1.2377 -0.4846 -4.4143

Report data Creative Commons License
This HTML file Creative Commons License