GENERAL INFO

Title: /15H2O/14H2OBF3OH/gas CONF2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496624
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: -1471.39567226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0124 3.9401 -0.4181 4.0895

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.8437 -144.8068 -162.6740 12.5875 -2.6308 -3.8916

JOB |

Energies

Energy Value Units
SCF Done: -1471.39567226 Eh
Zero-point correction 0.389604 Eh
Thermal correction to Energy 0.427266 Eh
Thermal correction to Enthalpy 0.428210 Eh
Thermal correction to Gibbs Free Energy 0.322640 Eh
Sum of electronic and zero-point Energies -1471.006069 Eh
Sum of electronic and thermal Energies -1470.968406 Eh
Sum of electronic and thermal Enthalpies -1470.967462 Eh
Sum of electronic and thermal Free Energies -1471.073032 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0124 3.9401 -0.4181 4.0895

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.8437 -144.8068 -162.6740 12.5875 -2.6308 -3.8916

JOB |

Energies

Energy Value Units
SCF Done: -1471.39567226 Eh

Energy Value Units
HF -1471.3956723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0124 3.9401 -0.4181 4.0895

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.8437 -144.8068 -162.6740 12.5875 -2.6308 -3.8916

JOB |

Energies

Energy Value Units
SCF Done: -1471.39567226 Eh

Energy Value Units
HF -1471.3956723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0124 3.9401 -0.4181 4.0895

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.8437 -144.8068 -162.6740 12.5875 -2.6308 -3.8916

JOB |

Energies

Energy Value Units
SCF Done: -1471.46432827 Eh

Energy Value Units
HF -1471.4643283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0001 3.8681 -0.3383 4.0096

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.4339 -143.7396 -160.1367 11.6676 -2.3617 -3.9095

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