GENERAL INFO

Title: /6H2O/6Agua-BF3/water CONF44
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498128
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: -783.588551834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7712 4.9512 -2.5136 6.2058

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0306 -53.8266 -61.9398 -3.2917 -2.8110 7.8436

JOB |

Energies

Energy Value Units
SCF Done: -783.588551834 Eh
Zero-point correction 0.159968 Eh
Thermal correction to Energy 0.178859 Eh
Thermal correction to Enthalpy 0.179803 Eh
Thermal correction to Gibbs Free Energy 0.112756 Eh
Sum of electronic and zero-point Energies -783.428583 Eh
Sum of electronic and thermal Energies -783.409693 Eh
Sum of electronic and thermal Enthalpies -783.408749 Eh
Sum of electronic and thermal Free Energies -783.475795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7712 4.9512 -2.5136 6.2058

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0306 -53.8266 -61.9398 -3.2917 -2.8110 7.8436

JOB |

Energies

Energy Value Units
SCF Done: -783.588551834 Eh

Energy Value Units
HF -783.5885518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7712 4.9512 -2.5136 6.2058

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0306 -53.8266 -61.9398 -3.2917 -2.8110 7.8436

JOB |

Energies

Energy Value Units
SCF Done: -783.588551834 Eh

Energy Value Units
HF -783.5885518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7712 4.9512 -2.5136 6.2058

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0306 -53.8266 -61.9398 -3.2917 -2.8110 7.8436

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -783.627829423 Eh

Energy Value Units
HF -783.6278294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6785 4.9636 -2.5551 6.1920

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3789 -53.4567 -61.5152 -3.0630 -2.7237 7.5900

Report data Creative Commons License
This HTML file Creative Commons License