GENERAL INFO

Title: /7H2O/7H2O-BF3/gas CONF107
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496466
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: -860.028415972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2176 -0.3838 -0.7099 0.8358

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9493 -74.2230 -56.9874 11.1688 -0.2628 -3.3327

JOB |

Energies

Energy Value Units
SCF Done: -860.028415972 Eh
Zero-point correction 0.188557 Eh
Thermal correction to Energy 0.209544 Eh
Thermal correction to Enthalpy 0.210488 Eh
Thermal correction to Gibbs Free Energy 0.138349 Eh
Sum of electronic and zero-point Energies -859.839859 Eh
Sum of electronic and thermal Energies -859.818872 Eh
Sum of electronic and thermal Enthalpies -859.817928 Eh
Sum of electronic and thermal Free Energies -859.890067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2176 -0.3838 -0.7099 0.8358

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9493 -74.2230 -56.9874 11.1688 -0.2628 -3.3327

JOB |

Energies

Energy Value Units
SCF Done: -860.028415972 Eh

Energy Value Units
HF -860.028416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2176 -0.3838 -0.7099 0.8358

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9493 -74.2230 -56.9874 11.1688 -0.2628 -3.3327

JOB |

Energies

Energy Value Units
SCF Done: -860.028415972 Eh

Energy Value Units
HF -860.028416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2176 -0.3838 -0.7099 0.8358

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9493 -74.2230 -56.9874 11.1688 -0.2628 -3.3327

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -860.073085685 Eh

Energy Value Units
HF -860.0730857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1960 -0.6779 -0.7153 1.0048

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5648 -73.0376 -56.9159 10.5464 -0.1771 -3.2228

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