GENERAL INFO

Title: /7H2O/7H2O-BF3/gas CONF39
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496564
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: -860.031261323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5872 0.6810 0.2664 4.6451

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8463 -72.2885 -69.1870 -13.6843 7.4217 0.4114

JOB |

Energies

Energy Value Units
SCF Done: -860.031261323 Eh
Zero-point correction 0.190645 Eh
Thermal correction to Energy 0.210551 Eh
Thermal correction to Enthalpy 0.211495 Eh
Thermal correction to Gibbs Free Energy 0.142675 Eh
Sum of electronic and zero-point Energies -859.840616 Eh
Sum of electronic and thermal Energies -859.820711 Eh
Sum of electronic and thermal Enthalpies -859.819766 Eh
Sum of electronic and thermal Free Energies -859.888586 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5872 0.6810 0.2664 4.6451

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8463 -72.2885 -69.1870 -13.6843 7.4217 0.4114

JOB |

Energies

Energy Value Units
SCF Done: -860.031261323 Eh

Energy Value Units
HF -860.0312613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5872 0.6810 0.2664 4.6451

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8463 -72.2885 -69.1870 -13.6843 7.4217 0.4114

JOB |

Energies

Energy Value Units
SCF Done: -860.031261323 Eh

Energy Value Units
HF -860.0312613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5872 0.6810 0.2664 4.6451

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8463 -72.2885 -69.1870 -13.6843 7.4217 0.4114

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -860.075223321 Eh

Energy Value Units
HF -860.0752233 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5804 0.4932 0.3484 4.6200

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0524 -70.9967 -68.4500 -13.0059 7.0885 0.3797

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