GENERAL INFO

Title: /6H2O/6Agua-BF3/water CONF87
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498204
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: -783.588379838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5277 1.2018 1.1925 1.7734

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.6425 -78.4281 -51.2725 -5.6058 12.6992 -6.1364

JOB |

Energies

Energy Value Units
SCF Done: -783.588379838 Eh
Zero-point correction 0.159441 Eh
Thermal correction to Energy 0.178481 Eh
Thermal correction to Enthalpy 0.179425 Eh
Thermal correction to Gibbs Free Energy 0.111097 Eh
Sum of electronic and zero-point Energies -783.428939 Eh
Sum of electronic and thermal Energies -783.409899 Eh
Sum of electronic and thermal Enthalpies -783.408955 Eh
Sum of electronic and thermal Free Energies -783.477283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5277 1.2018 1.1925 1.7734

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.6425 -78.4281 -51.2725 -5.6058 12.6992 -6.1364

JOB |

Energies

Energy Value Units
SCF Done: -783.588379838 Eh

Energy Value Units
HF -783.5883798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5277 1.2018 1.1925 1.7734

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.6425 -78.4281 -51.2725 -5.6058 12.6992 -6.1364

JOB |

Energies

Energy Value Units
SCF Done: -783.588379838 Eh

Energy Value Units
HF -783.5883798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5277 1.2018 1.1925 1.7734

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.6425 -78.4281 -51.2725 -5.6058 12.6992 -6.1364

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -783.627389199 Eh

Energy Value Units
HF -783.6273892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4455 1.4615 1.1868 1.9347

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.0498 -77.2445 -51.1323 -5.1636 12.2329 -5.8552

Report data Creative Commons License
This HTML file Creative Commons License