GENERAL INFO

Title: /8H2O/8h2O-BF3/gas CONF43
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495790
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: -936.511041115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1703 1.1242 -0.9460 2.6209

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3098 -72.6708 -79.9563 -5.6951 0.4011 -11.9173

JOB |

Energies

Energy Value Units
SCF Done: -936.511041115 Eh
Zero-point correction 0.215692 Eh
Thermal correction to Energy 0.238504 Eh
Thermal correction to Enthalpy 0.239448 Eh
Thermal correction to Gibbs Free Energy 0.164356 Eh
Sum of electronic and zero-point Energies -936.295349 Eh
Sum of electronic and thermal Energies -936.272538 Eh
Sum of electronic and thermal Enthalpies -936.271593 Eh
Sum of electronic and thermal Free Energies -936.346685 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1703 1.1242 -0.9460 2.6209

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3098 -72.6708 -79.9563 -5.6951 0.4011 -11.9173

JOB |

Energies

Energy Value Units
SCF Done: -936.511041115 Eh

Energy Value Units
HF -936.5110411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1703 1.1242 -0.9460 2.6209

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3098 -72.6708 -79.9563 -5.6951 0.4011 -11.9173

JOB |

Energies

Energy Value Units
SCF Done: -936.511041115 Eh

Energy Value Units
HF -936.5110411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1703 1.1242 -0.9460 2.6209

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3098 -72.6708 -79.9563 -5.6951 0.4011 -11.9173

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -936.559140292 Eh

Energy Value Units
HF -936.5591403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1726 1.1631 -0.7081 2.5641

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3871 -71.8578 -78.8837 -5.5711 0.2480 -11.4965

Report data Creative Commons License
This HTML file Creative Commons License