GENERAL INFO

Title: /15H2O/14H2OBF3OH/gas CONF30
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496630
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: -1471.38697463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8641 -3.9477 0.0928 4.3667

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.3102 -170.0650 -163.3420 0.1937 -0.0709 -0.3512

JOB |

Energies

Energy Value Units
SCF Done: -1471.38697463 Eh
Zero-point correction 0.388325 Eh
Thermal correction to Energy 0.427161 Eh
Thermal correction to Enthalpy 0.428105 Eh
Thermal correction to Gibbs Free Energy 0.319138 Eh
Sum of electronic and zero-point Energies -1470.998650 Eh
Sum of electronic and thermal Energies -1470.959813 Eh
Sum of electronic and thermal Enthalpies -1470.958869 Eh
Sum of electronic and thermal Free Energies -1471.067836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8641 -3.9477 0.0928 4.3667

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.3102 -170.0650 -163.3420 0.1937 -0.0709 -0.3512

JOB |

Energies

Energy Value Units
SCF Done: -1471.38697463 Eh

Energy Value Units
HF -1471.3869746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8641 -3.9477 0.0928 4.3667

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.3102 -170.0650 -163.3420 0.1937 -0.0709 -0.3512

JOB |

Energies

Energy Value Units
SCF Done: -1471.38697463 Eh

Energy Value Units
HF -1471.3869746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8641 -3.9477 0.0928 4.3667

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.3102 -170.0650 -163.3420 0.1937 -0.0709 -0.3512

JOB |

Energies

Energy Value Units
SCF Done: -1471.45697340 Eh

Energy Value Units
HF -1471.4569734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6806 -3.6129 0.1259 3.9866

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.5954 -167.3851 -160.9026 0.5004 0.1091 -0.4930

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