GENERAL INFO

Title: /21H2O/21-agua-BF3/acidity/gas CONF34
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495666
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H41BF3O21
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: -1930.28064836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0431 -2.0642 -0.7422 4.5998

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.6994 -173.7174 -232.5092 18.0325 5.3702 -13.1717

JOB |

Energies

Energy Value Units
SCF Done: -1930.28064836 Eh
Zero-point correction 0.544612 Eh
Thermal correction to Energy 0.596594 Eh
Thermal correction to Enthalpy 0.597538 Eh
Thermal correction to Gibbs Free Energy 0.460448 Eh
Sum of electronic and zero-point Energies -1929.736036 Eh
Sum of electronic and thermal Energies -1929.684054 Eh
Sum of electronic and thermal Enthalpies -1929.683110 Eh
Sum of electronic and thermal Free Energies -1929.820200 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0431 -2.0642 -0.7422 4.5998

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.6994 -173.7174 -232.5092 18.0325 5.3702 -13.1717

JOB |

Energies

Energy Value Units
SCF Done: -1930.28064836 Eh

Energy Value Units
HF -1930.2806484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0431 -2.0642 -0.7422 4.5998

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.6993 -173.7173 -232.5092 18.0325 5.3702 -13.1717

JOB |

Energies

Energy Value Units
SCF Done: -1930.28064836 Eh

Energy Value Units
HF -1930.2806484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0431 -2.0642 -0.7422 4.5998

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.6993 -173.7173 -232.5092 18.0325 5.3702 -13.1717

JOB |

Energies

Energy Value Units
SCF Done: -1930.36579435 Eh

Energy Value Units
HF -1930.3657943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6095 -1.8990 -0.6993 4.1380

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.9974 -172.2910 -228.2706 17.1611 5.0571 -12.3261

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