GENERAL INFO

Title: 6__cl_nmeimidazole_prod
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477844
Program: Gaussian 16 AS64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C4H7BCl2N2
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: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -1211.48943394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.8144 -0.5388 1.8116 14.9345

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5606 -70.3865 -65.8053 4.1868 0.6855 3.4045

JOB |

Energies

Energy Value Units
SCF Done: -1211.48943394 Eh
Zero-point correction 0.119312 Eh
Thermal correction to Energy 0.128742 Eh
Thermal correction to Enthalpy 0.129686 Eh
Thermal correction to Gibbs Free Energy 0.082308 Eh
Sum of electronic and zero-point Energies -1211.370122 Eh
Sum of electronic and thermal Energies -1211.360692 Eh
Sum of electronic and thermal Enthalpies -1211.359748 Eh
Sum of electronic and thermal Free Energies -1211.407126 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.8144 -0.5388 1.8116 14.9345

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5606 -70.3865 -65.8053 4.1868 0.6855 3.4045

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