GENERAL INFO

Title: /9H2O/9Agua-BF3/acidity/gas CONF30
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497897
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: -1012.49869375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8310 -0.6335 0.4087 2.9297

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1339 -100.0243 -101.7962 -6.6544 6.0639 -6.2599

JOB |

Energies

Energy Value Units
SCF Done: -1012.49869375 Eh
Zero-point correction 0.232410 Eh
Thermal correction to Energy 0.257123 Eh
Thermal correction to Enthalpy 0.258067 Eh
Thermal correction to Gibbs Free Energy 0.178643 Eh
Sum of electronic and zero-point Energies -1012.266284 Eh
Sum of electronic and thermal Energies -1012.241571 Eh
Sum of electronic and thermal Enthalpies -1012.240627 Eh
Sum of electronic and thermal Free Energies -1012.320051 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8310 -0.6335 0.4087 2.9297

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1339 -100.0243 -101.7962 -6.6544 6.0639 -6.2599

JOB |

Energies

Energy Value Units
SCF Done: -1012.49869375 Eh

Energy Value Units
HF -1012.4986938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8310 -0.6335 0.4087 2.9297

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1339 -100.0243 -101.7962 -6.6544 6.0639 -6.2599

JOB |

Energies

Energy Value Units
SCF Done: -1012.49869375 Eh

Energy Value Units
HF -1012.4986938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8310 -0.6335 0.4087 2.9297

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1339 -100.0243 -101.7962 -6.6544 6.0639 -6.2599

JOB |

Energies

Energy Value Units
SCF Done: -1012.55014585 Eh

Energy Value Units
HF -1012.5501458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6489 -0.5939 0.4765 2.7561

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7035 -98.8807 -100.8481 -6.0932 5.6658 -5.9121

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