GENERAL INFO

Title: /3H2O/3Agua-BF3/gas CONF5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495970
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H6BF3O3
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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -554.106920807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2824 2.0987 -1.3165 4.1124

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.8410 -33.5458 -41.8348 -6.4673 0.7698 1.8660

JOB |

Energies

Energy Value Units
SCF Done: -554.106920807 Eh
Zero-point correction 0.088321 Eh
Thermal correction to Energy 0.098825 Eh
Thermal correction to Enthalpy 0.099769 Eh
Thermal correction to Gibbs Free Energy 0.052252 Eh
Sum of electronic and zero-point Energies -554.018600 Eh
Sum of electronic and thermal Energies -554.008096 Eh
Sum of electronic and thermal Enthalpies -554.007152 Eh
Sum of electronic and thermal Free Energies -554.054669 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2824 2.0987 -1.3165 4.1124

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.8410 -33.5458 -41.8348 -6.4673 0.7698 1.8660

JOB |

Energies

Energy Value Units
SCF Done: -554.106920807 Eh

Energy Value Units
HF -554.1069208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2824 2.0987 -1.3165 4.1124

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.8410 -33.5458 -41.8348 -6.4673 0.7698 1.8660

JOB |

Energies

Energy Value Units
SCF Done: -554.106920807 Eh

Energy Value Units
HF -554.1069208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2824 2.0987 -1.3165 4.1124

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.8410 -33.5458 -41.8348 -6.4673 0.7698 1.8660

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

JOB |

Energies

Energy Value Units
SCF Done: -554.140762194 Eh

Energy Value Units
HF -554.1407622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2888 2.0762 -1.3090 4.1038

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.3312 -33.4301 -41.5307 -6.0948 0.7993 1.6843

Report data Creative Commons License
This HTML file Creative Commons License