GENERAL INFO

Title: /9H2O/9Agua-BF3/acidity/gas CONF14
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497865
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H17BF3O9
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: -1012.49934917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7330 -1.3848 -0.4803 1.6388

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6161 -107.5987 -102.3318 -7.3245 -2.1562 2.4428

JOB |

Energies

Energy Value Units
SCF Done: -1012.49934917 Eh
Zero-point correction 0.232309 Eh
Thermal correction to Energy 0.256942 Eh
Thermal correction to Enthalpy 0.257886 Eh
Thermal correction to Gibbs Free Energy 0.179058 Eh
Sum of electronic and zero-point Energies -1012.267040 Eh
Sum of electronic and thermal Energies -1012.242407 Eh
Sum of electronic and thermal Enthalpies -1012.241463 Eh
Sum of electronic and thermal Free Energies -1012.320291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7330 -1.3848 -0.4803 1.6388

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6161 -107.5987 -102.3318 -7.3245 -2.1562 2.4428

JOB |

Energies

Energy Value Units
SCF Done: -1012.49934917 Eh

Energy Value Units
HF -1012.4993492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7330 -1.3848 -0.4803 1.6388

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6161 -107.5987 -102.3318 -7.3245 -2.1562 2.4429

JOB |

Energies

Energy Value Units
SCF Done: -1012.49934917 Eh

Energy Value Units
HF -1012.4993492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7330 -1.3848 -0.4803 1.6388

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6161 -107.5987 -102.3318 -7.3245 -2.1562 2.4429

JOB |

Energies

Energy Value Units
SCF Done: -1012.54962552 Eh

Energy Value Units
HF -1012.5496255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5621 -1.1513 -0.4078 1.3445

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9182 -106.3500 -101.2292 -6.9537 -2.0326 2.3434

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