GENERAL INFO

Title: /8H2O/8h2O-BF3/gas CONF11
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495722
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: -936.515096961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6467 -1.8770 -1.8102 5.3284

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1309 -42.9824 -87.7764 1.3352 -7.5445 1.6769

JOB |

Energies

Energy Value Units
SCF Done: -936.515096961 Eh
Zero-point correction 0.217389 Eh
Thermal correction to Energy 0.239642 Eh
Thermal correction to Enthalpy 0.240586 Eh
Thermal correction to Gibbs Free Energy 0.166329 Eh
Sum of electronic and zero-point Energies -936.297708 Eh
Sum of electronic and thermal Energies -936.275455 Eh
Sum of electronic and thermal Enthalpies -936.274511 Eh
Sum of electronic and thermal Free Energies -936.348768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6467 -1.8770 -1.8102 5.3284

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1309 -42.9824 -87.7764 1.3352 -7.5445 1.6769

JOB |

Energies

Energy Value Units
SCF Done: -936.515096961 Eh

Energy Value Units
HF -936.515097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6467 -1.8770 -1.8102 5.3284

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1309 -42.9824 -87.7764 1.3352 -7.5445 1.6769

JOB |

Energies

Energy Value Units
SCF Done: -936.515096961 Eh

Energy Value Units
HF -936.515097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6467 -1.8770 -1.8102 5.3284

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1309 -42.9824 -87.7764 1.3352 -7.5445 1.6769

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -936.562780511 Eh

Energy Value Units
HF -936.5627805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5856 -1.7610 -1.5490 5.1506

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2357 -43.4873 -86.3344 1.2971 -7.3452 1.7002

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