GENERAL INFO

Title: /9H2O/7H2O-OH-H3O-BF3/gas CONF235
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497697
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H18BF3O9
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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1012.99274745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4411 0.8260 2.6314 2.7931

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3244 -91.4848 -79.2645 -7.9499 3.9813 -3.4673

JOB |

Energies

Energy Value Units
SCF Done: -1012.99274745 Eh
Zero-point correction 0.242331 Eh
Thermal correction to Energy 0.266929 Eh
Thermal correction to Enthalpy 0.267873 Eh
Thermal correction to Gibbs Free Energy 0.189031 Eh
Sum of electronic and zero-point Energies -1012.750417 Eh
Sum of electronic and thermal Energies -1012.725819 Eh
Sum of electronic and thermal Enthalpies -1012.724875 Eh
Sum of electronic and thermal Free Energies -1012.803716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4411 0.8260 2.6314 2.7931

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3244 -91.4848 -79.2645 -7.9499 3.9813 -3.4673

JOB |

Energies

Energy Value Units
SCF Done: -1012.99274745 Eh

Energy Value Units
HF -1012.9927475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4411 0.8260 2.6314 2.7931

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3244 -91.4848 -79.2645 -7.9499 3.9813 -3.4673

JOB |

Energies

Energy Value Units
SCF Done: -1012.99274745 Eh

Energy Value Units
HF -1012.9927475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4411 0.8260 2.6314 2.7931

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3244 -91.4848 -79.2645 -7.9499 3.9813 -3.4673

JOB |

Energies

Energy Value Units
SCF Done: -1013.04225684 Eh

Energy Value Units
HF -1013.0422568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1769 0.4911 2.4682 2.5227

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2826 -89.7870 -78.4997 -7.5407 3.8663 -3.1264

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