GENERAL INFO

Title: /15H2O/14H2OBF3OH/gas CONF8
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496640
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: -1471.39316283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3266 2.3975 0.5682 2.4854

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.7982 -143.1010 -156.4781 -0.7176 -3.1454 0.5955

JOB |

Energies

Energy Value Units
SCF Done: -1471.39316283 Eh
Zero-point correction 0.388380 Eh
Thermal correction to Energy 0.426976 Eh
Thermal correction to Enthalpy 0.427921 Eh
Thermal correction to Gibbs Free Energy 0.319499 Eh
Sum of electronic and zero-point Energies -1471.004783 Eh
Sum of electronic and thermal Energies -1470.966186 Eh
Sum of electronic and thermal Enthalpies -1470.965242 Eh
Sum of electronic and thermal Free Energies -1471.073664 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3266 2.3975 0.5682 2.4854

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.7982 -143.1010 -156.4781 -0.7176 -3.1454 0.5955

JOB |

Energies

Energy Value Units
SCF Done: -1471.39316283 Eh

Energy Value Units
HF -1471.3931628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3266 2.3975 0.5682 2.4854

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.7982 -143.1010 -156.4781 -0.7176 -3.1454 0.5955

JOB |

Energies

Energy Value Units
SCF Done: -1471.39316283 Eh

Energy Value Units
HF -1471.3931628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3266 2.3975 0.5682 2.4854

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.7982 -143.1010 -156.4781 -0.7176 -3.1454 0.5955

JOB |

Energies

Energy Value Units
SCF Done: -1471.46023248 Eh

Energy Value Units
HF -1471.4602325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3339 2.4409 0.5040 2.5147

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.8772 -142.0837 -154.2807 -0.5992 -3.0378 0.6289

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