GENERAL INFO

Title: /15H2O/14H2OBF3OH/water CONF193
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496656
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: -1471.49339318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6495 2.2163 -0.7295 2.4220

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.2500 -165.4662 -167.9847 10.8060 -13.2466 11.1102

JOB |

Energies

Energy Value Units
SCF Done: -1471.49339318 Eh
Zero-point correction 0.373342 Eh
Thermal correction to Energy 0.414390 Eh
Thermal correction to Enthalpy 0.415334 Eh
Thermal correction to Gibbs Free Energy 0.298957 Eh
Sum of electronic and zero-point Energies -1471.120051 Eh
Sum of electronic and thermal Energies -1471.079004 Eh
Sum of electronic and thermal Enthalpies -1471.078059 Eh
Sum of electronic and thermal Free Energies -1471.194437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6495 2.2163 -0.7295 2.4220

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.2500 -165.4663 -167.9847 10.8060 -13.2466 11.1102

JOB |

Energies

Energy Value Units
SCF Done: -1471.49339318 Eh

Energy Value Units
HF -1471.4933932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6495 2.2163 -0.7295 2.4220

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.2500 -165.4662 -167.9847 10.8060 -13.2466 11.1102

JOB |

Energies

Energy Value Units
SCF Done: -1471.49339318 Eh

Energy Value Units
HF -1471.4933932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6495 2.2163 -0.7295 2.4220

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.2500 -165.4662 -167.9847 10.8060 -13.2466 11.1102

JOB |

Energies

Energy Value Units
SCF Done: -1471.55627284 Eh

Energy Value Units
HF -1471.5562728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6195 2.0785 -0.4180 2.2087

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.2898 -162.7437 -165.6508 10.2270 -12.4591 10.7609

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