GENERAL INFO

Title: /21H2O/21-agua-BF3/acidity/gas CONF51
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495668
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: -1930.28400826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4272 -0.3094 -0.0436 0.5292

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.4570 -193.7806 -208.5181 -9.5642 -9.4197 -14.3181

JOB |

Energies

Energy Value Units
SCF Done: -1930.28400826 Eh
Zero-point correction 0.544134 Eh
Thermal correction to Energy 0.595953 Eh
Thermal correction to Enthalpy 0.596898 Eh
Thermal correction to Gibbs Free Energy 0.460895 Eh
Sum of electronic and zero-point Energies -1929.739874 Eh
Sum of electronic and thermal Energies -1929.688055 Eh
Sum of electronic and thermal Enthalpies -1929.687111 Eh
Sum of electronic and thermal Free Energies -1929.823113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4272 -0.3094 -0.0436 0.5292

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.4570 -193.7806 -208.5181 -9.5642 -9.4197 -14.3180

JOB |

Energies

Energy Value Units
SCF Done: -1930.28400826 Eh

Energy Value Units
HF -1930.2840083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4272 -0.3094 -0.0436 0.5292

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.4570 -193.7806 -208.5181 -9.5642 -9.4197 -14.3181

JOB |

Energies

Energy Value Units
SCF Done: -1930.28400826 Eh

Energy Value Units
HF -1930.2840083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4272 -0.3094 -0.0436 0.5292

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.4570 -193.7806 -208.5181 -9.5642 -9.4197 -14.3181

JOB |

Energies

Energy Value Units
SCF Done: -1930.36839587 Eh

Energy Value Units
HF -1930.3683959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5443 -0.1788 0.0958 0.5809

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.5804 -191.6992 -205.7955 -9.3535 -9.2561 -13.8195

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