GENERAL INFO

Title: /6H2O/6Agua-BF3/gas CONF43
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498647
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: -783.549377055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1695 -0.0013 -0.6563 1.3410

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.0576 -57.0384 -63.8820 -4.3220 -3.2105 -1.5736

JOB |

Energies

Energy Value Units
SCF Done: -783.549377055 Eh
Zero-point correction 0.164139 Eh
Thermal correction to Energy 0.182606 Eh
Thermal correction to Enthalpy 0.183550 Eh
Thermal correction to Gibbs Free Energy 0.116654 Eh
Sum of electronic and zero-point Energies -783.385238 Eh
Sum of electronic and thermal Energies -783.366771 Eh
Sum of electronic and thermal Enthalpies -783.365827 Eh
Sum of electronic and thermal Free Energies -783.432723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1695 -0.0013 -0.6563 1.3410

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.0576 -57.0384 -63.8820 -4.3220 -3.2105 -1.5736

JOB |

Energies

Energy Value Units
SCF Done: -783.549377055 Eh

Energy Value Units
HF -783.5493771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1695 -0.0013 -0.6563 1.3410

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.0576 -57.0384 -63.8820 -4.3220 -3.2105 -1.5736

JOB |

Energies

Energy Value Units
SCF Done: -783.549377055 Eh

Energy Value Units
HF -783.5493771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1695 -0.0013 -0.6563 1.3410

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.0576 -57.0384 -63.8820 -4.3220 -3.2105 -1.5736

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -783.592358585 Eh

Energy Value Units
HF -783.5923586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1572 0.2269 -0.6491 1.3461

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.5093 -56.5907 -63.2742 -4.0635 -3.1213 -1.5020

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