GENERAL INFO

Title: /6H2O/6Agua-BF3/gas CONF9
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498705
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: -783.549514880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9547 3.7836 0.5929 4.8371

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5999 -57.8003 -62.6226 -9.7490 4.2851 -4.7590

JOB |

Energies

Energy Value Units
SCF Done: -783.549514880 Eh
Zero-point correction 0.164473 Eh
Thermal correction to Energy 0.182676 Eh
Thermal correction to Enthalpy 0.183620 Eh
Thermal correction to Gibbs Free Energy 0.118158 Eh
Sum of electronic and zero-point Energies -783.385042 Eh
Sum of electronic and thermal Energies -783.366839 Eh
Sum of electronic and thermal Enthalpies -783.365895 Eh
Sum of electronic and thermal Free Energies -783.431356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9547 3.7836 0.5929 4.8371

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5999 -57.8003 -62.6226 -9.7490 4.2851 -4.7590

JOB |

Energies

Energy Value Units
SCF Done: -783.549514880 Eh

Energy Value Units
HF -783.5495149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9547 3.7836 0.5929 4.8371

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5999 -57.8003 -62.6226 -9.7490 4.2851 -4.7590

JOB |

Energies

Energy Value Units
SCF Done: -783.549514880 Eh

Energy Value Units
HF -783.5495149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9547 3.7836 0.5929 4.8371

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5999 -57.8003 -62.6226 -9.7490 4.2851 -4.7590

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -783.591965469 Eh

Energy Value Units
HF -783.5919655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8438 3.7886 0.5686 4.7712

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9337 -57.6294 -61.9742 -8.9961 4.0977 -4.4423

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