GENERAL INFO

Title: /7H2O/7H2O-BF3/gas CONF95
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496612
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: -860.028528541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1895 3.2224 -1.0197 4.6472

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8155 -65.5483 -62.3991 -7.5921 0.2349 1.9850

JOB |

Energies

Energy Value Units
SCF Done: -860.028528541 Eh
Zero-point correction 0.189878 Eh
Thermal correction to Energy 0.209916 Eh
Thermal correction to Enthalpy 0.210860 Eh
Thermal correction to Gibbs Free Energy 0.141164 Eh
Sum of electronic and zero-point Energies -859.838651 Eh
Sum of electronic and thermal Energies -859.818613 Eh
Sum of electronic and thermal Enthalpies -859.817669 Eh
Sum of electronic and thermal Free Energies -859.887365 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1895 3.2224 -1.0197 4.6472

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8155 -65.5483 -62.3991 -7.5921 0.2349 1.9850

JOB |

Energies

Energy Value Units
SCF Done: -860.028528541 Eh

Energy Value Units
HF -860.0285285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1895 3.2224 -1.0197 4.6472

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8155 -65.5483 -62.3991 -7.5921 0.2349 1.9850

JOB |

Energies

Energy Value Units
SCF Done: -860.028528541 Eh

Energy Value Units
HF -860.0285285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1895 3.2224 -1.0197 4.6472

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8155 -65.5483 -62.3991 -7.5921 0.2349 1.9850

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -860.073170136 Eh

Energy Value Units
HF -860.0731701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0713 3.3452 -1.0302 4.6567

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4732 -64.9253 -62.0025 -7.1525 0.2057 1.8389

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