GENERAL INFO

Title: /15H2O/14H2OBF3OH/gas CONF19
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496622
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

JOB |

Energies

Energy Value Units
SCF Done: -1471.39307971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0825 3.0268 0.3817 3.2371

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.7303 -148.3360 -158.4974 -12.2902 -0.5775 -5.3054

JOB |

Energies

Energy Value Units
SCF Done: -1471.39307971 Eh
Zero-point correction 0.388592 Eh
Thermal correction to Energy 0.427042 Eh
Thermal correction to Enthalpy 0.427986 Eh
Thermal correction to Gibbs Free Energy 0.319828 Eh
Sum of electronic and zero-point Energies -1471.004488 Eh
Sum of electronic and thermal Energies -1470.966038 Eh
Sum of electronic and thermal Enthalpies -1470.965094 Eh
Sum of electronic and thermal Free Energies -1471.073252 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0825 3.0268 0.3817 3.2371

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.7303 -148.3360 -158.4974 -12.2902 -0.5775 -5.3054

JOB |

Energies

Energy Value Units
SCF Done: -1471.39307971 Eh

Energy Value Units
HF -1471.3930797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0825 3.0268 0.3817 3.2371

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.7303 -148.3360 -158.4974 -12.2902 -0.5775 -5.3054

JOB |

Energies

Energy Value Units
SCF Done: -1471.39307971 Eh

Energy Value Units
HF -1471.3930797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0825 3.0268 0.3817 3.2371

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.7303 -148.3360 -158.4974 -12.2902 -0.5775 -5.3054

JOB |

Energies

Energy Value Units
SCF Done: -1471.46059839 Eh

Energy Value Units
HF -1471.4605984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0877 2.9897 0.2609 3.1921

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.3451 -146.9740 -156.2682 -11.5239 -0.6215 -4.8972

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