GENERAL INFO

Title: /6H2O/6Agua-BF3/gas CONF3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498619
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: -783.550901149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3558 0.9514 -0.4750 1.7231

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.9748 -68.2137 -60.9101 -9.6445 -2.0382 -5.8077

JOB |

Energies

Energy Value Units
SCF Done: -783.550901149 Eh
Zero-point correction 0.164854 Eh
Thermal correction to Energy 0.182765 Eh
Thermal correction to Enthalpy 0.183709 Eh
Thermal correction to Gibbs Free Energy 0.119969 Eh
Sum of electronic and zero-point Energies -783.386047 Eh
Sum of electronic and thermal Energies -783.368137 Eh
Sum of electronic and thermal Enthalpies -783.367192 Eh
Sum of electronic and thermal Free Energies -783.430932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3558 0.9514 -0.4750 1.7231

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.9748 -68.2137 -60.9101 -9.6445 -2.0382 -5.8077

JOB |

Energies

Energy Value Units
SCF Done: -783.550901149 Eh

Energy Value Units
HF -783.5509011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3558 0.9514 -0.4750 1.7231

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.9748 -68.2137 -60.9101 -9.6445 -2.0382 -5.8077

JOB |

Energies

Energy Value Units
SCF Done: -783.550901149 Eh

Energy Value Units
HF -783.5509011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3558 0.9514 -0.4750 1.7231

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.9748 -68.2137 -60.9101 -9.6445 -2.0382 -5.8077

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -783.593543953 Eh

Energy Value Units
HF -783.593544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3077 1.0651 -0.5098 1.7619

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.7413 -67.2812 -60.4014 -9.0696 -1.8022 -5.5729

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