GENERAL INFO

Title: /15H2O/14H2OBF3OH/water CONF55
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496708
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H29BF3O15
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: -1 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: -1471.49765595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9090 3.7910 -1.4681 5.6398

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.7745 -150.5462 -187.1565 10.7800 1.3154 6.4744

JOB |

Energies

Energy Value Units
SCF Done: -1471.49765595 Eh
Zero-point correction 0.375044 Eh
Thermal correction to Energy 0.415967 Eh
Thermal correction to Enthalpy 0.416911 Eh
Thermal correction to Gibbs Free Energy 0.302518 Eh
Sum of electronic and zero-point Energies -1471.122612 Eh
Sum of electronic and thermal Energies -1471.081689 Eh
Sum of electronic and thermal Enthalpies -1471.080745 Eh
Sum of electronic and thermal Free Energies -1471.195138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9090 3.7910 -1.4681 5.6398

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.7745 -150.5462 -187.1565 10.7800 1.3154 6.4744

JOB |

Energies

Energy Value Units
SCF Done: -1471.49765595 Eh

Energy Value Units
HF -1471.497656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9090 3.7910 -1.4681 5.6398

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.7745 -150.5462 -187.1565 10.7799 1.3154 6.4744

JOB |

Energies

Energy Value Units
SCF Done: -1471.49765595 Eh

Energy Value Units
HF -1471.497656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9090 3.7910 -1.4681 5.6398

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.7745 -150.5462 -187.1565 10.7799 1.3154 6.4744

JOB |

Energies

Energy Value Units
SCF Done: -1471.56033936 Eh

Energy Value Units
HF -1471.5603394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8152 3.8209 -1.2342 5.5388

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.2739 -148.7297 -183.9065 10.4535 1.5177 5.8425

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