GENERAL INFO

Title: /6H2O/6Agua-BF3/gas CONF21
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498607
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: -783.550377625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1634 2.1140 -2.3403 4.4669

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.9717 -60.7803 -61.9359 -7.1802 -10.0322 -6.6653

JOB |

Energies

Energy Value Units
SCF Done: -783.550377625 Eh
Zero-point correction 0.164379 Eh
Thermal correction to Energy 0.182571 Eh
Thermal correction to Enthalpy 0.183515 Eh
Thermal correction to Gibbs Free Energy 0.118241 Eh
Sum of electronic and zero-point Energies -783.385999 Eh
Sum of electronic and thermal Energies -783.367807 Eh
Sum of electronic and thermal Enthalpies -783.366863 Eh
Sum of electronic and thermal Free Energies -783.432136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1634 2.1140 -2.3403 4.4669

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.9717 -60.7803 -61.9359 -7.1802 -10.0322 -6.6653

JOB |

Energies

Energy Value Units
SCF Done: -783.550377625 Eh

Energy Value Units
HF -783.5503776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1634 2.1140 -2.3403 4.4669

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.9717 -60.7803 -61.9359 -7.1802 -10.0322 -6.6653

JOB |

Energies

Energy Value Units
SCF Done: -783.550377625 Eh

Energy Value Units
HF -783.5503776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1634 2.1140 -2.3403 4.4669

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.9717 -60.7803 -61.9359 -7.1802 -10.0322 -6.6653

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -783.592973012 Eh

Energy Value Units
HF -783.592973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1152 2.2000 -2.1004 4.3539

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.1306 -60.2746 -61.2521 -6.9326 -9.4139 -6.3536

Report data Creative Commons License
This HTML file Creative Commons License