GENERAL INFO

Title: /6H2O/6Agua-BF3/gas CONF97
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498709
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: -783.549128247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5827 2.7686 -1.7305 3.3165

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5549 -59.2055 -60.3317 0.5549 -3.4732 3.3367

JOB |

Energies

Energy Value Units
SCF Done: -783.549128247 Eh
Zero-point correction 0.163931 Eh
Thermal correction to Energy 0.182596 Eh
Thermal correction to Enthalpy 0.183540 Eh
Thermal correction to Gibbs Free Energy 0.115868 Eh
Sum of electronic and zero-point Energies -783.385198 Eh
Sum of electronic and thermal Energies -783.366532 Eh
Sum of electronic and thermal Enthalpies -783.365588 Eh
Sum of electronic and thermal Free Energies -783.433261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5827 2.7686 -1.7305 3.3165

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5549 -59.2055 -60.3317 0.5549 -3.4732 3.3367

JOB |

Energies

Energy Value Units
SCF Done: -783.549128247 Eh

Energy Value Units
HF -783.5491282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5827 2.7686 -1.7305 3.3165

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5549 -59.2055 -60.3317 0.5549 -3.4732 3.3367

JOB |

Energies

Energy Value Units
SCF Done: -783.549128247 Eh

Energy Value Units
HF -783.5491282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5827 2.7686 -1.7305 3.3165

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5549 -59.2055 -60.3317 0.5549 -3.4732 3.3367

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -783.591795174 Eh

Energy Value Units
HF -783.5917952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5705 2.8263 -1.6516 3.3228

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8312 -58.6350 -59.7902 0.6493 -3.3164 3.1786

Report data Creative Commons License
This HTML file Creative Commons License