GENERAL INFO

Title: /8H2O/8h2O-BF3/gas CONF8
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495814
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: -936.513424495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8614 0.2879 0.1820 3.8764

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9747 -71.3655 -82.1356 0.5202 9.5428 -2.2652

JOB |

Energies

Energy Value Units
SCF Done: -936.513424495 Eh
Zero-point correction 0.216374 Eh
Thermal correction to Energy 0.238909 Eh
Thermal correction to Enthalpy 0.239853 Eh
Thermal correction to Gibbs Free Energy 0.165575 Eh
Sum of electronic and zero-point Energies -936.297051 Eh
Sum of electronic and thermal Energies -936.274516 Eh
Sum of electronic and thermal Enthalpies -936.273571 Eh
Sum of electronic and thermal Free Energies -936.347849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8614 0.2879 0.1820 3.8764

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9747 -71.3655 -82.1357 0.5202 9.5428 -2.2652

JOB |

Energies

Energy Value Units
SCF Done: -936.513424495 Eh

Energy Value Units
HF -936.5134245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8614 0.2879 0.1820 3.8764

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9747 -71.3655 -82.1356 0.5202 9.5428 -2.2652

JOB |

Energies

Energy Value Units
SCF Done: -936.513424495 Eh

Energy Value Units
HF -936.5134245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8614 0.2879 0.1820 3.8764

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9747 -71.3655 -82.1356 0.5202 9.5428 -2.2652

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -936.561721924 Eh

Energy Value Units
HF -936.5617219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6868 0.4234 0.1189 3.7129

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5257 -70.7669 -81.0300 0.2878 8.9672 -2.1566

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