GENERAL INFO

Title: /6H2O/6Agua-BF3/gas CONF89
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498703
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: -783.547490963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2429 2.0749 -0.0698 2.4197

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6759 -59.9752 -59.8305 0.3692 -4.0230 4.9197

JOB |

Energies

Energy Value Units
SCF Done: -783.547490963 Eh
Zero-point correction 0.163761 Eh
Thermal correction to Energy 0.182527 Eh
Thermal correction to Enthalpy 0.183471 Eh
Thermal correction to Gibbs Free Energy 0.114913 Eh
Sum of electronic and zero-point Energies -783.383730 Eh
Sum of electronic and thermal Energies -783.364964 Eh
Sum of electronic and thermal Enthalpies -783.364020 Eh
Sum of electronic and thermal Free Energies -783.432578 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2429 2.0749 -0.0698 2.4197

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6759 -59.9752 -59.8305 0.3692 -4.0230 4.9197

JOB |

Energies

Energy Value Units
SCF Done: -783.547490963 Eh

Energy Value Units
HF -783.547491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2429 2.0749 -0.0698 2.4197

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6759 -59.9752 -59.8305 0.3692 -4.0230 4.9197

JOB |

Energies

Energy Value Units
SCF Done: -783.547490963 Eh

Energy Value Units
HF -783.547491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2429 2.0749 -0.0698 2.4197

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6759 -59.9752 -59.8305 0.3692 -4.0230 4.9197

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -783.590367087 Eh

Energy Value Units
HF -783.5903671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2396 2.1717 -0.1170 2.5034

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.1900 -59.4250 -59.3252 0.4863 -3.8462 4.6153

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