GENERAL INFO

Title: /21H2O/21-agua-BF3/acidity/gas CONF2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495664
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: -1930.28336121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7490 3.5597 -0.7940 3.7233

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.9778 -223.6700 -190.3646 -16.2066 5.3743 -17.7539

JOB |

Energies

Energy Value Units
SCF Done: -1930.28336121 Eh
Zero-point correction 0.544631 Eh
Thermal correction to Energy 0.596531 Eh
Thermal correction to Enthalpy 0.597476 Eh
Thermal correction to Gibbs Free Energy 0.461093 Eh
Sum of electronic and zero-point Energies -1929.738730 Eh
Sum of electronic and thermal Energies -1929.686830 Eh
Sum of electronic and thermal Enthalpies -1929.685886 Eh
Sum of electronic and thermal Free Energies -1929.822269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7490 3.5597 -0.7940 3.7233

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.9778 -223.6699 -190.3646 -16.2066 5.3744 -17.7539

JOB |

Energies

Energy Value Units
SCF Done: -1930.28336121 Eh

Energy Value Units
HF -1930.2833612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7490 3.5597 -0.7940 3.7233

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.9778 -223.6699 -190.3646 -16.2066 5.3743 -17.7539

JOB |

Energies

Energy Value Units
SCF Done: -1930.28336121 Eh

Energy Value Units
HF -1930.2833612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7490 3.5597 -0.7940 3.7233

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.9778 -223.6699 -190.3646 -16.2066 5.3743 -17.7539

JOB |

Energies

Energy Value Units
SCF Done: -1930.36730344 Eh

Energy Value Units
HF -1930.3673034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9295 3.3625 -0.6049 3.5406

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.5936 -220.1322 -188.8389 -15.3684 5.0122 -16.8319

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