GENERAL INFO

Title: /6H2O/6Agua-BF3/water CONF111
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498118
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: -783.588204169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9406 3.7562 6.8414 8.0424

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3588 -50.3381 -58.8968 -7.0488 -5.5009 -1.2338

JOB |

Energies

Energy Value Units
SCF Done: -783.588204169 Eh
Zero-point correction 0.159186 Eh
Thermal correction to Energy 0.178469 Eh
Thermal correction to Enthalpy 0.179413 Eh
Thermal correction to Gibbs Free Energy 0.110650 Eh
Sum of electronic and zero-point Energies -783.429018 Eh
Sum of electronic and thermal Energies -783.409735 Eh
Sum of electronic and thermal Enthalpies -783.408791 Eh
Sum of electronic and thermal Free Energies -783.477554 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9406 3.7562 6.8414 8.0424

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3588 -50.3381 -58.8968 -7.0488 -5.5009 -1.2338

JOB |

Energies

Energy Value Units
SCF Done: -783.588204169 Eh

Energy Value Units
HF -783.5882042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9406 3.7562 6.8414 8.0424

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3588 -50.3381 -58.8968 -7.0488 -5.5009 -1.2338

JOB |

Energies

Energy Value Units
SCF Done: -783.588204169 Eh

Energy Value Units
HF -783.5882042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9406 3.7562 6.8414 8.0424

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3588 -50.3381 -58.8968 -7.0488 -5.5009 -1.2338

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -783.627353739 Eh

Energy Value Units
HF -783.6273537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8675 3.8714 6.4650 7.7635

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2767 -50.1925 -58.5257 -6.8339 -5.2804 -1.2393

Report data Creative Commons License
This HTML file Creative Commons License