GENERAL INFO

Title: /6H2O/6Agua-BF3/gas CONF40
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498641
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: -783.548847676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4428 2.5612 -0.3573 2.9612

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4364 -57.6312 -60.3490 4.6802 6.1188 -3.5372

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Energies

Energy Value Units
SCF Done: -783.548847677 Eh
Zero-point correction 0.164010 Eh
Thermal correction to Energy 0.182516 Eh
Thermal correction to Enthalpy 0.183460 Eh
Thermal correction to Gibbs Free Energy 0.116829 Eh
Sum of electronic and zero-point Energies -783.384838 Eh
Sum of electronic and thermal Energies -783.366332 Eh
Sum of electronic and thermal Enthalpies -783.365387 Eh
Sum of electronic and thermal Free Energies -783.432019 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4428 2.5612 -0.3573 2.9612

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4364 -57.6312 -60.3490 4.6802 6.1188 -3.5372

JOB |

Energies

Energy Value Units
SCF Done: -783.548847676 Eh

Energy Value Units
HF -783.5488477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4428 2.5612 -0.3573 2.9612

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4364 -57.6312 -60.3490 4.6802 6.1188 -3.5372

JOB |

Energies

Energy Value Units
SCF Done: -783.548847676 Eh

Energy Value Units
HF -783.5488477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4428 2.5612 -0.3573 2.9612

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4364 -57.6312 -60.3490 4.6802 6.1188 -3.5372

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -783.591840883 Eh

Energy Value Units
HF -783.5918409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4060 2.5922 -0.3324 2.9676

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5793 -57.2033 -59.8196 4.4980 5.7173 -3.4283

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