GENERAL INFO

Title: /6H2O/6Agua-BF3/gas CONF13
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498591
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: -783.550019587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3334 0.2256 0.0662 0.4080

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.7555 -67.1608 -50.6856 7.5269 1.5922 -5.6351

JOB |

Energies

Energy Value Units
SCF Done: -783.550019587 Eh
Zero-point correction 0.163507 Eh
Thermal correction to Energy 0.182126 Eh
Thermal correction to Enthalpy 0.183070 Eh
Thermal correction to Gibbs Free Energy 0.116041 Eh
Sum of electronic and zero-point Energies -783.386513 Eh
Sum of electronic and thermal Energies -783.367894 Eh
Sum of electronic and thermal Enthalpies -783.366949 Eh
Sum of electronic and thermal Free Energies -783.433979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3334 0.2256 0.0662 0.4080

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.7555 -67.1608 -50.6856 7.5269 1.5922 -5.6351

JOB |

Energies

Energy Value Units
SCF Done: -783.550019587 Eh

Energy Value Units
HF -783.5500196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3334 0.2256 0.0662 0.4080

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.7555 -67.1608 -50.6856 7.5269 1.5922 -5.6351

JOB |

Energies

Energy Value Units
SCF Done: -783.550019587 Eh

Energy Value Units
HF -783.5500196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3334 0.2256 0.0662 0.4080

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.7555 -67.1608 -50.6856 7.5269 1.5922 -5.6351

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -783.593037687 Eh

Energy Value Units
HF -783.5930377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2990 0.4048 0.1739 0.5325

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.1201 -66.2116 -50.7132 7.0720 1.5587 -5.2959

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