GENERAL INFO

Title: /7H2O/7H2O-BF3/gas CONF30
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496552
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: -860.032926088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2151 0.5826 -0.2996 3.2812

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4515 -51.2906 -73.0204 -1.5876 -3.4827 -0.4670

JOB |

Energies

Energy Value Units
SCF Done: -860.032926088 Eh
Zero-point correction 0.190701 Eh
Thermal correction to Energy 0.210288 Eh
Thermal correction to Enthalpy 0.211233 Eh
Thermal correction to Gibbs Free Energy 0.143212 Eh
Sum of electronic and zero-point Energies -859.842225 Eh
Sum of electronic and thermal Energies -859.822638 Eh
Sum of electronic and thermal Enthalpies -859.821693 Eh
Sum of electronic and thermal Free Energies -859.889714 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2151 0.5826 -0.2996 3.2812

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4515 -51.2906 -73.0204 -1.5876 -3.4827 -0.4670

JOB |

Energies

Energy Value Units
SCF Done: -860.032926088 Eh

Energy Value Units
HF -860.0329261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2151 0.5826 -0.2996 3.2812

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4515 -51.2906 -73.0204 -1.5876 -3.4827 -0.4670

JOB |

Energies

Energy Value Units
SCF Done: -860.032926088 Eh

Energy Value Units
HF -860.0329261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2151 0.5826 -0.2996 3.2812

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4515 -51.2906 -73.0204 -1.5876 -3.4827 -0.4670

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -860.077086969 Eh

Energy Value Units
HF -860.077087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3368 0.6053 -0.1716 3.3956

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4671 -51.2207 -72.0631 -1.8052 -3.2317 -0.5231

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