GENERAL INFO

Title: /6H2O/6Agua-BF3/gas CONF95
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498707
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: -783.547470118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0681 2.3808 -2.4161 3.5562

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2126 -64.0717 -52.0139 1.3120 -6.1661 1.1480

JOB |

Energies

Energy Value Units
SCF Done: -783.547470118 Eh
Zero-point correction 0.163370 Eh
Thermal correction to Energy 0.182373 Eh
Thermal correction to Enthalpy 0.183317 Eh
Thermal correction to Gibbs Free Energy 0.113738 Eh
Sum of electronic and zero-point Energies -783.384100 Eh
Sum of electronic and thermal Energies -783.365097 Eh
Sum of electronic and thermal Enthalpies -783.364153 Eh
Sum of electronic and thermal Free Energies -783.433732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0681 2.3808 -2.4161 3.5562

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2126 -64.0717 -52.0139 1.3120 -6.1661 1.1480

JOB |

Energies

Energy Value Units
SCF Done: -783.547470118 Eh

Energy Value Units
HF -783.5474701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0681 2.3808 -2.4161 3.5562

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2126 -64.0717 -52.0139 1.3120 -6.1661 1.1480

JOB |

Energies

Energy Value Units
SCF Done: -783.547470118 Eh

Energy Value Units
HF -783.5474701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0681 2.3808 -2.4161 3.5562

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2126 -64.0717 -52.0139 1.3120 -6.1661 1.1480

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -783.590193160 Eh

Energy Value Units
HF -783.5901932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0882 2.4241 -2.3271 3.5321

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.4468 -63.2589 -51.9766 1.0794 -5.6613 1.1450

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