GENERAL INFO

Title: /6H2O/6Agua-BF3/gas CONF46
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498651
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: -783.549119457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4537 0.6444 -1.0820 1.9234

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4406 -41.4335 -68.8350 3.7021 -4.8397 6.0943

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Energies

Energy Value Units
SCF Done: -783.549119457 Eh
Zero-point correction 0.163934 Eh
Thermal correction to Energy 0.182395 Eh
Thermal correction to Enthalpy 0.183339 Eh
Thermal correction to Gibbs Free Energy 0.116853 Eh
Sum of electronic and zero-point Energies -783.385186 Eh
Sum of electronic and thermal Energies -783.366724 Eh
Sum of electronic and thermal Enthalpies -783.365780 Eh
Sum of electronic and thermal Free Energies -783.432267 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4537 0.6444 -1.0820 1.9234

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4407 -41.4335 -68.8350 3.7021 -4.8397 6.0943

JOB |

Energies

Energy Value Units
SCF Done: -783.549119457 Eh

Energy Value Units
HF -783.5491195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4537 0.6444 -1.0820 1.9234

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4406 -41.4335 -68.8350 3.7021 -4.8397 6.0943

JOB |

Energies

Energy Value Units
SCF Done: -783.549119457 Eh

Energy Value Units
HF -783.5491195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4537 0.6444 -1.0820 1.9234

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4406 -41.4335 -68.8350 3.7021 -4.8397 6.0943

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -783.592138706 Eh

Energy Value Units
HF -783.5921387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3967 0.7867 -1.1807 1.9909

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1802 -41.8211 -67.9075 3.5017 -4.5494 5.7802

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