GENERAL INFO

Title: 000180247
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109608
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 Cl 2 N 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1339.72929103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6608 1.9867 -0.2326 4.1716

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8597 -81.7876 -89.0188 0.7290 10.1049 0.3251

JOB |

Energies

Energy Value Units
SCF Done: -1339.72931966 Eh
Zero-point correction 0.166796 Eh
Thermal correction to Energy 0.178945 Eh
Thermal correction to Enthalpy 0.179889 Eh
Thermal correction to Gibbs Free Energy 0.127713 Eh
Sum of electronic and zero-point Energies -1339.562524 Eh
Sum of electronic and thermal Energies -1339.550375 Eh
Sum of electronic and thermal Enthalpies -1339.549430 Eh
Sum of electronic and thermal Free Energies -1339.601607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5063 -0.4988 2.2039 4.1713

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5211 -81.2715 -83.7647 -3.5561 3.8516 1.1016

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