GENERAL INFO

Title: /8H2O/8h2O-BF3/gas CONF49
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495794
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: -936.512550138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9909 0.6259 -0.8007 4.1182

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0912 -73.4420 -78.1972 8.6099 -1.7860 3.8715

JOB |

Energies

Energy Value Units
SCF Done: -936.512550138 Eh
Zero-point correction 0.216472 Eh
Thermal correction to Energy 0.239122 Eh
Thermal correction to Enthalpy 0.240066 Eh
Thermal correction to Gibbs Free Energy 0.165317 Eh
Sum of electronic and zero-point Energies -936.296078 Eh
Sum of electronic and thermal Energies -936.273428 Eh
Sum of electronic and thermal Enthalpies -936.272484 Eh
Sum of electronic and thermal Free Energies -936.347233 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9909 0.6259 -0.8007 4.1182

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0912 -73.4420 -78.1972 8.6099 -1.7860 3.8715

JOB |

Energies

Energy Value Units
SCF Done: -936.512550138 Eh

Energy Value Units
HF -936.5125501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9909 0.6259 -0.8007 4.1182

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0912 -73.4420 -78.1972 8.6099 -1.7860 3.8715

JOB |

Energies

Energy Value Units
SCF Done: -936.512550138 Eh

Energy Value Units
HF -936.5125501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9909 0.6259 -0.8007 4.1182

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0912 -73.4420 -78.1972 8.6099 -1.7860 3.8715

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -936.560725490 Eh

Energy Value Units
HF -936.5607255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8367 0.7905 -0.6393 3.9692

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9003 -72.8066 -77.2124 8.4226 -1.6735 3.5314

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