GENERAL INFO

Title: 6__cl_nmeimidazole_prot
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477622
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: -1210.70320059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.1442 1.1277 2.1033 10.4211

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.1959 -61.4941 -50.4212 0.6263 1.1222 6.1096

JOB |

Energies

Energy Value Units
SCF Done: -1210.70320059 Eh
Zero-point correction 0.110982 Eh
Thermal correction to Energy 0.119844 Eh
Thermal correction to Enthalpy 0.120788 Eh
Thermal correction to Gibbs Free Energy 0.075484 Eh
Sum of electronic and zero-point Energies -1210.592219 Eh
Sum of electronic and thermal Energies -1210.583357 Eh
Sum of electronic and thermal Enthalpies -1210.582413 Eh
Sum of electronic and thermal Free Energies -1210.627716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.1442 1.1277 2.1033 10.4211

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.1959 -61.4941 -50.4212 0.6263 1.1222 6.1096

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