GENERAL INFO

Title: /6H2O/6Agua-BF3/gas CONF44
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498649
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: -783.548973279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7387 2.1744 -2.6401 3.8368

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6192 -49.8210 -61.1046 -1.8107 -1.8697 6.4859

JOB |

Energies

Energy Value Units
SCF Done: -783.548973280 Eh
Zero-point correction 0.163888 Eh
Thermal correction to Energy 0.182378 Eh
Thermal correction to Enthalpy 0.183322 Eh
Thermal correction to Gibbs Free Energy 0.116613 Eh
Sum of electronic and zero-point Energies -783.385085 Eh
Sum of electronic and thermal Energies -783.366595 Eh
Sum of electronic and thermal Enthalpies -783.365651 Eh
Sum of electronic and thermal Free Energies -783.432360 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7387 2.1744 -2.6401 3.8368

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6192 -49.8210 -61.1046 -1.8107 -1.8697 6.4859

JOB |

Energies

Energy Value Units
SCF Done: -783.548973280 Eh

Energy Value Units
HF -783.5489733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7387 2.1744 -2.6401 3.8368

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6192 -49.8210 -61.1046 -1.8107 -1.8697 6.4859

JOB |

Energies

Energy Value Units
SCF Done: -783.548973280 Eh

Energy Value Units
HF -783.5489733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7387 2.1744 -2.6401 3.8368

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6192 -49.8210 -61.1046 -1.8107 -1.8697 6.4859

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -783.591959239 Eh

Energy Value Units
HF -783.5919592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6526 2.1904 -2.6125 3.7887

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2740 -49.7182 -60.6248 -1.6205 -1.8377 6.1366

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