GENERAL INFO

Title: /8H2O/8h2O-BF3/gas CONF27
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495766
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: -936.512557835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1278 3.0568 -2.6488 5.1130

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4657 -71.8820 -74.6867 -0.8413 -8.5208 6.1976

JOB |

Energies

Energy Value Units
SCF Done: -936.512557835 Eh
Zero-point correction 0.216690 Eh
Thermal correction to Energy 0.239132 Eh
Thermal correction to Enthalpy 0.240076 Eh
Thermal correction to Gibbs Free Energy 0.165750 Eh
Sum of electronic and zero-point Energies -936.295868 Eh
Sum of electronic and thermal Energies -936.273426 Eh
Sum of electronic and thermal Enthalpies -936.272481 Eh
Sum of electronic and thermal Free Energies -936.346808 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1278 3.0568 -2.6488 5.1130

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4657 -71.8820 -74.6867 -0.8413 -8.5208 6.1976

JOB |

Energies

Energy Value Units
SCF Done: -936.512557835 Eh

Energy Value Units
HF -936.5125578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1278 3.0568 -2.6488 5.1130

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4657 -71.8820 -74.6867 -0.8413 -8.5208 6.1976

JOB |

Energies

Energy Value Units
SCF Done: -936.512557835 Eh

Energy Value Units
HF -936.5125578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1278 3.0568 -2.6488 5.1130

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4657 -71.8820 -74.6867 -0.8413 -8.5208 6.1976

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -936.560159976 Eh

Energy Value Units
HF -936.56016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2268 3.0114 -2.5118 5.0783

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8663 -71.1321 -73.8292 -1.0955 -8.1960 5.8909

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