GENERAL INFO

Title: /8H2O/8h2O-BF3/water CONF183
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495868
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: -936.555408628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2593 -1.8841 0.8446 2.4185

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1220 -97.4075 -81.5899 11.9794 -15.2694 5.4122

JOB |

Energies

Energy Value Units
SCF Done: -936.555408628 Eh
Zero-point correction 0.209706 Eh
Thermal correction to Energy 0.233681 Eh
Thermal correction to Enthalpy 0.234625 Eh
Thermal correction to Gibbs Free Energy 0.156100 Eh
Sum of electronic and zero-point Energies -936.345703 Eh
Sum of electronic and thermal Energies -936.321728 Eh
Sum of electronic and thermal Enthalpies -936.320784 Eh
Sum of electronic and thermal Free Energies -936.399308 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2593 -1.8841 0.8446 2.4185

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1220 -97.4075 -81.5899 11.9794 -15.2694 5.4122

JOB |

Energies

Energy Value Units
SCF Done: -936.555408628 Eh

Energy Value Units
HF -936.5554086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2593 -1.8841 0.8446 2.4185

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1220 -97.4075 -81.5899 11.9794 -15.2694 5.4122

JOB |

Energies

Energy Value Units
SCF Done: -936.555408628 Eh

Energy Value Units
HF -936.5554086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2593 -1.8841 0.8446 2.4185

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1220 -97.4075 -81.5899 11.9794 -15.2694 5.4122

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -936.599834510 Eh

Energy Value Units
HF -936.5998345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2727 -2.0834 0.8664 2.5906

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3724 -96.1511 -80.6588 11.4655 -14.8154 5.2795

Report data Creative Commons License
This HTML file Creative Commons License