GENERAL INFO

Title: /9H2O/9Agua-BF3/acidity/water CONF7
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497842
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1012.59587871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6535 -2.8908 -1.9225 4.3696

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8887 -112.5397 -96.6032 -7.8888 10.4721 -10.5291

JOB |

Energies

Energy Value Units
SCF Done: -1012.59587871 Eh
Zero-point correction 0.224729 Eh
Thermal correction to Energy 0.250609 Eh
Thermal correction to Enthalpy 0.251553 Eh
Thermal correction to Gibbs Free Energy 0.169417 Eh
Sum of electronic and zero-point Energies -1012.371150 Eh
Sum of electronic and thermal Energies -1012.345270 Eh
Sum of electronic and thermal Enthalpies -1012.344325 Eh
Sum of electronic and thermal Free Energies -1012.426461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6535 -2.8908 -1.9225 4.3696

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8887 -112.5397 -96.6032 -7.8888 10.4721 -10.5291

JOB |

Energies

Energy Value Units
SCF Done: -1012.59587871 Eh

Energy Value Units
HF -1012.5958787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6535 -2.8908 -1.9225 4.3696

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8887 -112.5397 -96.6032 -7.8888 10.4721 -10.5291

JOB |

Energies

Energy Value Units
SCF Done: -1012.59587871 Eh

Energy Value Units
HF -1012.5958787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6535 -2.8908 -1.9225 4.3696

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8887 -112.5397 -96.6032 -7.8888 10.4721 -10.5291

JOB |

Energies

Energy Value Units
SCF Done: -1012.64208087 Eh

Energy Value Units
HF -1012.6420809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5907 -2.5952 -1.7720 4.0727

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4919 -111.0258 -95.6653 -7.5543 9.9679 -10.2334

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