GENERAL INFO

Title: /6H2O/6Agua-BF3/water CONF114
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498122
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -783.588204107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9439 3.7515 6.8490 8.0474

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3706 -50.3709 -58.8822 -7.0076 -5.4784 -1.2303

JOB |

Energies

Energy Value Units
SCF Done: -783.588204107 Eh
Zero-point correction 0.159189 Eh
Thermal correction to Energy 0.178472 Eh
Thermal correction to Enthalpy 0.179417 Eh
Thermal correction to Gibbs Free Energy 0.110645 Eh
Sum of electronic and zero-point Energies -783.429015 Eh
Sum of electronic and thermal Energies -783.409732 Eh
Sum of electronic and thermal Enthalpies -783.408787 Eh
Sum of electronic and thermal Free Energies -783.477559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9439 3.7515 6.8490 8.0474

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3706 -50.3709 -58.8822 -7.0076 -5.4784 -1.2303

JOB |

Energies

Energy Value Units
SCF Done: -783.588204107 Eh

Energy Value Units
HF -783.5882041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9439 3.7515 6.8490 8.0474

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3706 -50.3709 -58.8822 -7.0076 -5.4784 -1.2303

JOB |

Energies

Energy Value Units
SCF Done: -783.588204107 Eh

Energy Value Units
HF -783.5882041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9439 3.7515 6.8490 8.0474

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3706 -50.3709 -58.8822 -7.0076 -5.4784 -1.2303

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -783.627357669 Eh

Energy Value Units
HF -783.6273577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8706 3.8667 6.4722 7.7679

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2879 -50.2246 -58.5113 -6.7943 -5.2588 -1.2360

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