GENERAL INFO

Title: /15H2O/14H2OBF3OH/gas CONF25
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496626
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: -1471.38907750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5132 -3.5505 0.4394 3.8845

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.9446 -166.4294 -155.8644 1.6622 -1.0443 3.8790

JOB |

Energies

Energy Value Units
SCF Done: -1471.38907750 Eh
Zero-point correction 0.387961 Eh
Thermal correction to Energy 0.426983 Eh
Thermal correction to Enthalpy 0.427927 Eh
Thermal correction to Gibbs Free Energy 0.319138 Eh
Sum of electronic and zero-point Energies -1471.001116 Eh
Sum of electronic and thermal Energies -1470.962095 Eh
Sum of electronic and thermal Enthalpies -1470.961151 Eh
Sum of electronic and thermal Free Energies -1471.069939 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5132 -3.5505 0.4394 3.8845

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.9446 -166.4294 -155.8644 1.6622 -1.0443 3.8790

JOB |

Energies

Energy Value Units
SCF Done: -1471.38907750 Eh

Energy Value Units
HF -1471.3890775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5132 -3.5505 0.4394 3.8845

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.9446 -166.4294 -155.8644 1.6622 -1.0443 3.8790

JOB |

Energies

Energy Value Units
SCF Done: -1471.38907750 Eh

Energy Value Units
HF -1471.3890775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5132 -3.5505 0.4394 3.8845

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.9446 -166.4294 -155.8644 1.6622 -1.0443 3.8790

JOB |

Energies

Energy Value Units
SCF Done: -1471.45849170 Eh

Energy Value Units
HF -1471.4584917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4384 -3.2070 0.3637 3.5336

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.6075 -164.0418 -153.5896 1.4478 -0.7981 3.9020

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