GENERAL INFO

Title: /7H2O/7H2O-BF3/gas CONF11
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496468
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H14BF3O7
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: -860.033002833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0176 -0.2518 -0.2149 0.3315

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5516 -74.4363 -61.1300 -0.0720 0.0553 13.8857

JOB |

Energies

Energy Value Units
SCF Done: -860.033002833 Eh
Zero-point correction 0.190081 Eh
Thermal correction to Energy 0.210404 Eh
Thermal correction to Enthalpy 0.211349 Eh
Thermal correction to Gibbs Free Energy 0.142114 Eh
Sum of electronic and zero-point Energies -859.842922 Eh
Sum of electronic and thermal Energies -859.822598 Eh
Sum of electronic and thermal Enthalpies -859.821654 Eh
Sum of electronic and thermal Free Energies -859.890889 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0176 -0.2518 -0.2149 0.3315

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5516 -74.4363 -61.1300 -0.0720 0.0553 13.8857

JOB |

Energies

Energy Value Units
SCF Done: -860.033002833 Eh

Energy Value Units
HF -860.0330028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0176 -0.2518 -0.2149 0.3315

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5516 -74.4363 -61.1300 -0.0720 0.0553 13.8857

JOB |

Energies

Energy Value Units
SCF Done: -860.033002833 Eh

Energy Value Units
HF -860.0330028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0176 -0.2518 -0.2149 0.3315

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5516 -74.4363 -61.1300 -0.0720 0.0553 13.8857

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -860.077404890 Eh

Energy Value Units
HF -860.0774049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0166 -0.5480 -0.1333 0.5642

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3950 -73.2543 -60.7892 -0.0684 0.0525 13.1860

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