GENERAL INFO

Title: /8H2O/8h2O-BF3/water CONF123
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495842
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H16BF3O8
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: -936.554439402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4325 0.7653 1.7151 4.8140

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8964 -74.7246 -92.2211 11.9997 -2.2211 -4.8730

JOB |

Energies

Energy Value Units
SCF Done: -936.554439402 Eh
Zero-point correction 0.209366 Eh
Thermal correction to Energy 0.233465 Eh
Thermal correction to Enthalpy 0.234409 Eh
Thermal correction to Gibbs Free Energy 0.155240 Eh
Sum of electronic and zero-point Energies -936.345074 Eh
Sum of electronic and thermal Energies -936.320974 Eh
Sum of electronic and thermal Enthalpies -936.320030 Eh
Sum of electronic and thermal Free Energies -936.399200 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4325 0.7653 1.7151 4.8140

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8964 -74.7246 -92.2211 11.9997 -2.2211 -4.8730

JOB |

Energies

Energy Value Units
SCF Done: -936.554439402 Eh

Energy Value Units
HF -936.5544394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4325 0.7653 1.7151 4.8140

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8964 -74.7246 -92.2211 11.9997 -2.2211 -4.8730

JOB |

Energies

Energy Value Units
SCF Done: -936.554439402 Eh

Energy Value Units
HF -936.5544394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4325 0.7653 1.7151 4.8140

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8964 -74.7246 -92.2211 11.9997 -2.2211 -4.8730

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -936.598629925 Eh

Energy Value Units
HF -936.5986299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4493 0.8428 1.9047 4.9127

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6002 -73.8604 -90.7997 11.7024 -1.8936 -4.9138

Report data Creative Commons License
This HTML file Creative Commons License