GENERAL INFO

Title: 6__cl_nmeimidazole_ts
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477956
Program: Gaussian 16 AS64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C4H7BCl2N2
Calculation type: Geometry optimization Minimum
Method(s): wb97xd
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: -1211.42718806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.4110 0.7589 0.0001 10.4386

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7302 -62.7599 -75.0263 -3.8318 -0.0003 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1211.42718806 Eh
Zero-point correction 0.111552 Eh
Thermal correction to Energy 0.119880 Eh
Thermal correction to Enthalpy 0.120824 Eh
Thermal correction to Gibbs Free Energy 0.076393 Eh
Sum of electronic and zero-point Energies -1211.315636 Eh
Sum of electronic and thermal Energies -1211.307308 Eh
Sum of electronic and thermal Enthalpies -1211.306364 Eh
Sum of electronic and thermal Free Energies -1211.350796 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.4110 0.7589 0.0001 10.4386

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7302 -62.7599 -75.0263 -3.8318 -0.0003 0.0004

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