GENERAL INFO

Title: /6H2O/6Agua-BF3/gas CONF104
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498585
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: -783.549663531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3365 2.5745 0.4978 2.6436

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.8794 -63.4776 -57.4616 4.5458 1.1822 2.7448

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Energies

Energy Value Units
SCF Done: -783.549663531 Eh
Zero-point correction 0.163896 Eh
Thermal correction to Energy 0.182564 Eh
Thermal correction to Enthalpy 0.183508 Eh
Thermal correction to Gibbs Free Energy 0.115806 Eh
Sum of electronic and zero-point Energies -783.385768 Eh
Sum of electronic and thermal Energies -783.367099 Eh
Sum of electronic and thermal Enthalpies -783.366155 Eh
Sum of electronic and thermal Free Energies -783.433857 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3365 2.5745 0.4978 2.6436

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.8794 -63.4776 -57.4616 4.5458 1.1822 2.7448

JOB |

Energies

Energy Value Units
SCF Done: -783.549663531 Eh

Energy Value Units
HF -783.5496635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3365 2.5745 0.4978 2.6436

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.8794 -63.4776 -57.4616 4.5458 1.1822 2.7448

JOB |

Energies

Energy Value Units
SCF Done: -783.549663531 Eh

Energy Value Units
HF -783.5496635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3365 2.5745 0.4978 2.6436

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.8794 -63.4776 -57.4616 4.5458 1.1822 2.7448

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -783.592120562 Eh

Energy Value Units
HF -783.5921206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3340 2.6360 0.5121 2.7060

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.4869 -62.6980 -57.0934 4.2161 0.9756 2.5502

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