GENERAL INFO

Title: 7__f_nmeimidazole_hyde
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477756
Program: Gaussian 16 AS64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C4H6BF2N2
Calculation type: Geometry optimization Minimum
Method(s): wb97xd nosymm
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

JOB |

Energies

Energy Value Units
SCF Done: -490.274412521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.3964 -1.8478 1.5279 12.6262

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8866 -62.4987 -60.9782 -3.2664 -2.8414 1.5021

JOB |

Energies

Energy Value Units
SCF Done: -490.274412521 Eh
Zero-point correction 0.107121 Eh
Thermal correction to Energy 0.115620 Eh
Thermal correction to Enthalpy 0.116564 Eh
Thermal correction to Gibbs Free Energy 0.073180 Eh
Sum of electronic and zero-point Energies -490.167292 Eh
Sum of electronic and thermal Energies -490.158793 Eh
Sum of electronic and thermal Enthalpies -490.157849 Eh
Sum of electronic and thermal Free Energies -490.201233 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.3964 -1.8478 1.5279 12.6262

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8866 -62.4987 -60.9782 -3.2664 -2.8414 1.5021

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