GENERAL INFO

Title: /6H2O/6Agua-BF3/gas CONF78
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498689
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H12BF3O6
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: -783.548092381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0324 2.5579 3.9466 5.1234

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.5903 -59.9750 -61.2921 -4.0214 4.8327 0.1619

JOB |

Energies

Energy Value Units
SCF Done: -783.548092381 Eh
Zero-point correction 0.164164 Eh
Thermal correction to Energy 0.182305 Eh
Thermal correction to Enthalpy 0.183249 Eh
Thermal correction to Gibbs Free Energy 0.118305 Eh
Sum of electronic and zero-point Energies -783.383928 Eh
Sum of electronic and thermal Energies -783.365788 Eh
Sum of electronic and thermal Enthalpies -783.364844 Eh
Sum of electronic and thermal Free Energies -783.429787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0324 2.5579 3.9466 5.1234

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.5903 -59.9750 -61.2921 -4.0214 4.8327 0.1619

JOB |

Energies

Energy Value Units
SCF Done: -783.548092381 Eh

Energy Value Units
HF -783.5480924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0324 2.5579 3.9466 5.1234

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.5903 -59.9750 -61.2921 -4.0214 4.8327 0.1619

JOB |

Energies

Energy Value Units
SCF Done: -783.548092381 Eh

Energy Value Units
HF -783.5480924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0324 2.5579 3.9466 5.1234

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.5903 -59.9750 -61.2921 -4.0214 4.8327 0.1619

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -783.590862497 Eh

Energy Value Units
HF -783.5908625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9576 2.6171 3.6224 4.8789

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3798 -59.2989 -60.7008 -4.0188 4.6907 0.0634

Report data Creative Commons License
This HTML file Creative Commons License