GENERAL INFO

Title: /6H2O/6Agua-BF3/water CONF49
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498134
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: -783.588537855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8287 1.6069 -1.0426 2.6482

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3981 -62.0318 -58.9228 -4.4043 -3.6151 1.7864

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Energies

Energy Value Units
SCF Done: -783.588537855 Eh
Zero-point correction 0.159344 Eh
Thermal correction to Energy 0.178495 Eh
Thermal correction to Enthalpy 0.179439 Eh
Thermal correction to Gibbs Free Energy 0.111180 Eh
Sum of electronic and zero-point Energies -783.429194 Eh
Sum of electronic and thermal Energies -783.410043 Eh
Sum of electronic and thermal Enthalpies -783.409099 Eh
Sum of electronic and thermal Free Energies -783.477358 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8287 1.6069 -1.0426 2.6482

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3981 -62.0318 -58.9228 -4.4043 -3.6151 1.7864

JOB |

Energies

Energy Value Units
SCF Done: -783.588537855 Eh

Energy Value Units
HF -783.5885379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8287 1.6069 -1.0426 2.6482

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3981 -62.0318 -58.9228 -4.4043 -3.6151 1.7864

JOB |

Energies

Energy Value Units
SCF Done: -783.588537855 Eh

Energy Value Units
HF -783.5885379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8287 1.6069 -1.0426 2.6482

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3981 -62.0318 -58.9228 -4.4043 -3.6151 1.7864

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -783.627602674 Eh

Energy Value Units
HF -783.6276027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7529 1.8229 -0.9585 2.7045

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1782 -61.4301 -58.5160 -4.2975 -3.3358 1.7504

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