GENERAL INFO

Title: /8H2O/8h2O-BF3/gas CONF7
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495806
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

JOB |

Energies

Energy Value Units
SCF Done: -936.516447103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1631 2.4174 -0.5092 3.2836

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2079 -66.8687 -80.2144 -15.2040 4.4632 11.1808

JOB |

Energies

Energy Value Units
SCF Done: -936.516447103 Eh
Zero-point correction 0.217955 Eh
Thermal correction to Energy 0.239829 Eh
Thermal correction to Enthalpy 0.240773 Eh
Thermal correction to Gibbs Free Energy 0.169219 Eh
Sum of electronic and zero-point Energies -936.298492 Eh
Sum of electronic and thermal Energies -936.276618 Eh
Sum of electronic and thermal Enthalpies -936.275674 Eh
Sum of electronic and thermal Free Energies -936.347228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1631 2.4174 -0.5092 3.2836

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2079 -66.8687 -80.2144 -15.2040 4.4632 11.1808

JOB |

Energies

Energy Value Units
SCF Done: -936.516447103 Eh

Energy Value Units
HF -936.5164471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1631 2.4174 -0.5092 3.2836

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2079 -66.8687 -80.2144 -15.2040 4.4632 11.1808

JOB |

Energies

Energy Value Units
SCF Done: -936.516447103 Eh

Energy Value Units
HF -936.5164471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1631 2.4174 -0.5092 3.2836

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2079 -66.8687 -80.2144 -15.2040 4.4632 11.1808

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -936.564045001 Eh

Energy Value Units
HF -936.564045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2223 2.3930 -0.3845 3.2883

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6869 -66.4377 -79.0852 -14.7408 4.1642 10.5897

Report data Creative Commons License
This HTML file Creative Commons License