GENERAL INFO

Title: /6H2O/6Agua-BF3/gas CONF28
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498617
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: -783.549730895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7841 2.3612 1.2211 2.7715

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5585 -61.0640 -56.4934 -6.5403 4.0868 3.3911

JOB |

Energies

Energy Value Units
SCF Done: -783.549730895 Eh
Zero-point correction 0.163489 Eh
Thermal correction to Energy 0.182123 Eh
Thermal correction to Enthalpy 0.183067 Eh
Thermal correction to Gibbs Free Energy 0.116022 Eh
Sum of electronic and zero-point Energies -783.386242 Eh
Sum of electronic and thermal Energies -783.367608 Eh
Sum of electronic and thermal Enthalpies -783.366664 Eh
Sum of electronic and thermal Free Energies -783.433709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7841 2.3612 1.2211 2.7715

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5585 -61.0640 -56.4934 -6.5403 4.0868 3.3911

JOB |

Energies

Energy Value Units
SCF Done: -783.549730895 Eh

Energy Value Units
HF -783.5497309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7841 2.3612 1.2211 2.7715

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5585 -61.0640 -56.4934 -6.5403 4.0868 3.3911

JOB |

Energies

Energy Value Units
SCF Done: -783.549730895 Eh

Energy Value Units
HF -783.5497309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7841 2.3612 1.2211 2.7715

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5585 -61.0640 -56.4934 -6.5403 4.0868 3.3911

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -783.592689344 Eh

Energy Value Units
HF -783.5926893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7283 2.3623 1.0041 2.6682

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.8850 -60.5392 -56.1449 -6.1933 3.8374 3.1820

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