GENERAL INFO

Title: /21H2O/21-agua-BF3/acidity/gas CONF8
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495670
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: -1930.28112767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1820 -1.2188 -1.4880 4.6032

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.8381 -193.9921 -219.2702 9.8714 -5.3037 20.2503

JOB |

Energies

Energy Value Units
SCF Done: -1930.28112767 Eh
Zero-point correction 0.544973 Eh
Thermal correction to Energy 0.596718 Eh
Thermal correction to Enthalpy 0.597662 Eh
Thermal correction to Gibbs Free Energy 0.461636 Eh
Sum of electronic and zero-point Energies -1929.736155 Eh
Sum of electronic and thermal Energies -1929.684410 Eh
Sum of electronic and thermal Enthalpies -1929.683466 Eh
Sum of electronic and thermal Free Energies -1929.819491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1820 -1.2188 -1.4880 4.6032

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.8381 -193.9920 -219.2702 9.8714 -5.3037 20.2503

JOB |

Energies

Energy Value Units
SCF Done: -1930.28112767 Eh

Energy Value Units
HF -1930.2811277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1820 -1.2188 -1.4880 4.6032

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.8381 -193.9920 -219.2702 9.8714 -5.3037 20.2503

JOB |

Energies

Energy Value Units
SCF Done: -1930.28112767 Eh

Energy Value Units
HF -1930.2811277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1820 -1.2188 -1.4880 4.6032

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.8381 -193.9920 -219.2702 9.8714 -5.3037 20.2503

JOB |

Energies

Energy Value Units
SCF Done: -1930.36578226 Eh

Energy Value Units
HF -1930.3657823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1630 -0.9598 -1.5051 4.5295

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.5729 -192.3699 -215.7186 9.4194 -5.0456 19.1962

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