GENERAL INFO

Title: /8H2O/8h2O-BF3/gas CONF110
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495724
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: -936.510652719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5800 4.0783 -3.0335 5.3227

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9173 -74.3160 -79.0861 2.3823 12.3652 -1.9543

JOB |

Energies

Energy Value Units
SCF Done: -936.510652719 Eh
Zero-point correction 0.216255 Eh
Thermal correction to Energy 0.239108 Eh
Thermal correction to Enthalpy 0.240052 Eh
Thermal correction to Gibbs Free Energy 0.164827 Eh
Sum of electronic and zero-point Energies -936.294397 Eh
Sum of electronic and thermal Energies -936.271545 Eh
Sum of electronic and thermal Enthalpies -936.270601 Eh
Sum of electronic and thermal Free Energies -936.345826 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5800 4.0783 -3.0335 5.3227

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9173 -74.3160 -79.0861 2.3823 12.3652 -1.9543

JOB |

Energies

Energy Value Units
SCF Done: -936.510652719 Eh

Energy Value Units
HF -936.5106527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5800 4.0783 -3.0335 5.3227

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9173 -74.3160 -79.0861 2.3823 12.3652 -1.9543

JOB |

Energies

Energy Value Units
SCF Done: -936.510652719 Eh

Energy Value Units
HF -936.5106527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5800 4.0783 -3.0335 5.3227

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9173 -74.3160 -79.0861 2.3823 12.3652 -1.9543

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -936.558688223 Eh

Energy Value Units
HF -936.5586882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4376 4.0415 -2.7271 5.0831

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3298 -73.7044 -78.2069 2.2255 11.7558 -1.9352

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