GENERAL INFO

Title: /7H2O/7H2O-BF3/water CONF178
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496398
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: -860.074940286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6221 2.6386 3.8346 7.2990

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1392 -55.8295 -68.7901 -0.7261 0.9396 -17.3152

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Energies

Energy Value Units
SCF Done: -860.074940286 Eh
Zero-point correction 0.185214 Eh
Thermal correction to Energy 0.205984 Eh
Thermal correction to Enthalpy 0.206928 Eh
Thermal correction to Gibbs Free Energy 0.135075 Eh
Sum of electronic and zero-point Energies -859.889726 Eh
Sum of electronic and thermal Energies -859.868957 Eh
Sum of electronic and thermal Enthalpies -859.868013 Eh
Sum of electronic and thermal Free Energies -859.939866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6221 2.6386 3.8346 7.2990

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1392 -55.8295 -68.7900 -0.7261 0.9396 -17.3152

JOB |

Energies

Energy Value Units
SCF Done: -860.074940286 Eh

Energy Value Units
HF -860.0749403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6221 2.6386 3.8346 7.2990

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1392 -55.8295 -68.7901 -0.7261 0.9396 -17.3152

JOB |

Energies

Energy Value Units
SCF Done: -860.074940286 Eh

Energy Value Units
HF -860.0749403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6221 2.6386 3.8346 7.2990

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1392 -55.8295 -68.7901 -0.7261 0.9396 -17.3152

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -860.115525218 Eh

Energy Value Units
HF -860.1155252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7919 2.7030 3.8026 7.4373

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0929 -55.3293 -67.8922 -0.7591 0.8065 -16.6242

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