GENERAL INFO

Title: /7H2O/7H2O-BF3/water CONF167
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496384
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -860.073364958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1671 -1.6257 0.9099 8.3769

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8819 -83.0866 -68.6295 -1.4611 8.1984 -10.9214

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Energies

Energy Value Units
SCF Done: -860.073364958 Eh
Zero-point correction 0.186016 Eh
Thermal correction to Energy 0.206684 Eh
Thermal correction to Enthalpy 0.207628 Eh
Thermal correction to Gibbs Free Energy 0.137069 Eh
Sum of electronic and zero-point Energies -859.887348 Eh
Sum of electronic and thermal Energies -859.866681 Eh
Sum of electronic and thermal Enthalpies -859.865737 Eh
Sum of electronic and thermal Free Energies -859.936296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1671 -1.6257 0.9099 8.3769

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8819 -83.0866 -68.6295 -1.4611 8.1984 -10.9214

JOB |

Energies

Energy Value Units
SCF Done: -860.073364958 Eh

Energy Value Units
HF -860.073365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1671 -1.6257 0.9099 8.3769

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8819 -83.0866 -68.6295 -1.4611 8.1984 -10.9214

JOB |

Energies

Energy Value Units
SCF Done: -860.073364958 Eh

Energy Value Units
HF -860.073365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1671 -1.6257 0.9099 8.3769

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8819 -83.0866 -68.6295 -1.4611 8.1984 -10.9214

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -860.114215903 Eh

Energy Value Units
HF -860.1142159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1338 -1.3361 1.0043 8.3038

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8090 -81.8439 -68.0634 -1.4267 7.8212 -10.5357

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