GENERAL INFO

Title: /9H2O/9Agua-BF3/acidity/water CONF111
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497779
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: -1012.59356174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1776 -6.4981 3.3868 7.3299

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3526 -114.8368 -104.7995 6.9748 8.1978 -6.5196

JOB |

Energies

Energy Value Units
SCF Done: -1012.59356174 Eh
Zero-point correction 0.224594 Eh
Thermal correction to Energy 0.250801 Eh
Thermal correction to Enthalpy 0.251745 Eh
Thermal correction to Gibbs Free Energy 0.169233 Eh
Sum of electronic and zero-point Energies -1012.368968 Eh
Sum of electronic and thermal Energies -1012.342761 Eh
Sum of electronic and thermal Enthalpies -1012.341817 Eh
Sum of electronic and thermal Free Energies -1012.424328 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1776 -6.4981 3.3868 7.3299

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3526 -114.8368 -104.7995 6.9748 8.1978 -6.5196

JOB |

Energies

Energy Value Units
SCF Done: -1012.59356174 Eh

Energy Value Units
HF -1012.5935617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1776 -6.4981 3.3868 7.3299

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3526 -114.8368 -104.7995 6.9748 8.1978 -6.5196

JOB |

Energies

Energy Value Units
SCF Done: -1012.59356174 Eh

Energy Value Units
HF -1012.5935617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1776 -6.4981 3.3868 7.3299

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3526 -114.8368 -104.7995 6.9748 8.1978 -6.5196

JOB |

Energies

Energy Value Units
SCF Done: -1012.63982506 Eh

Energy Value Units
HF -1012.6398251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1097 -6.1003 3.4198 6.9943

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1439 -113.0072 -103.7083 6.7677 7.8816 -6.5894

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