GENERAL INFO

Title: /21H2O/21-agua-BF3/acidity/gas CONF1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495662
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: -1930.28465687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1397 -0.5625 -2.1781 3.1047

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.3847 -188.5238 -222.6743 10.1302 -2.9961 14.8069

JOB |

Energies

Energy Value Units
SCF Done: -1930.28465687 Eh
Zero-point correction 0.545611 Eh
Thermal correction to Energy 0.597063 Eh
Thermal correction to Enthalpy 0.598007 Eh
Thermal correction to Gibbs Free Energy 0.463992 Eh
Sum of electronic and zero-point Energies -1929.739046 Eh
Sum of electronic and thermal Energies -1929.687594 Eh
Sum of electronic and thermal Enthalpies -1929.686650 Eh
Sum of electronic and thermal Free Energies -1929.820665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1397 -0.5625 -2.1781 3.1047

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.3847 -188.5238 -222.6743 10.1302 -2.9961 14.8069

JOB |

Energies

Energy Value Units
SCF Done: -1930.28465687 Eh

Energy Value Units
HF -1930.2846569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1397 -0.5625 -2.1781 3.1047

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.3847 -188.5238 -222.6743 10.1302 -2.9961 14.8069

JOB |

Energies

Energy Value Units
SCF Done: -1930.28465687 Eh

Energy Value Units
HF -1930.2846569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1397 -0.5625 -2.1781 3.1047

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.3847 -188.5238 -222.6743 10.1302 -2.9961 14.8069

JOB |

Energies

Energy Value Units
SCF Done: -1930.36872135 Eh

Energy Value Units
HF -1930.3687213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2851 -0.3820 -2.1259 3.1444

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.9024 -187.2146 -219.0590 9.5671 -2.8695 14.1130

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