GENERAL INFO

Title: /7H2O/7H2O-BF3/gas CONF23
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496538
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: -860.033003113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0074 -0.2509 -0.2124 0.3288

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5816 -74.4136 -61.1420 0.0282 -0.0166 13.8832

JOB |

Energies

Energy Value Units
SCF Done: -860.033003113 Eh
Zero-point correction 0.190097 Eh
Thermal correction to Energy 0.210406 Eh
Thermal correction to Enthalpy 0.211350 Eh
Thermal correction to Gibbs Free Energy 0.142163 Eh
Sum of electronic and zero-point Energies -859.842906 Eh
Sum of electronic and thermal Energies -859.822597 Eh
Sum of electronic and thermal Enthalpies -859.821653 Eh
Sum of electronic and thermal Free Energies -859.890840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0074 -0.2509 -0.2124 0.3288

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5816 -74.4136 -61.1420 0.0282 -0.0166 13.8832

JOB |

Energies

Energy Value Units
SCF Done: -860.033003113 Eh

Energy Value Units
HF -860.0330031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0074 -0.2509 -0.2124 0.3288

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5816 -74.4136 -61.1420 0.0282 -0.0166 13.8832

JOB |

Energies

Energy Value Units
SCF Done: -860.033003113 Eh

Energy Value Units
HF -860.0330031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0074 -0.2509 -0.2124 0.3288

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5816 -74.4136 -61.1420 0.0282 -0.0166 13.8832

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -860.077403314 Eh

Energy Value Units
HF -860.0774033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0072 -0.5464 -0.1312 0.5619

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4248 -73.2328 -60.7995 0.0265 -0.0155 13.1841

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