GENERAL INFO

Title: 6__cl_nmeimidazole_hyde
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477732
Program: Gaussian 16 AS64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C4H6BCl2N2
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: -1210.99425383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.0928 -1.0937 -1.9844 11.3218

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1889 -81.4634 -79.7942 2.4876 -5.8756 -3.2358

JOB |

Energies

Energy Value Units
SCF Done: -1210.99425383 Eh
Zero-point correction 0.105246 Eh
Thermal correction to Energy 0.114621 Eh
Thermal correction to Enthalpy 0.115565 Eh
Thermal correction to Gibbs Free Energy 0.068663 Eh
Sum of electronic and zero-point Energies -1210.889008 Eh
Sum of electronic and thermal Energies -1210.879633 Eh
Sum of electronic and thermal Enthalpies -1210.878688 Eh
Sum of electronic and thermal Free Energies -1210.925591 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.0928 -1.0937 -1.9844 11.3218

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1889 -81.4634 -79.7942 2.4876 -5.8756 -3.2358

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