GENERAL INFO

Title: 000148531
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80155
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 Cl 2 N 1 O 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: -1358.57185076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1832 -0.1373 0.0454 1.1920

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8401 -84.2945 -79.3022 -6.1071 -4.3032 2.2061

JOB |

Energies

Energy Value Units
SCF Done: -1358.57185891 Eh
Zero-point correction 0.145605 Eh
Thermal correction to Energy 0.158766 Eh
Thermal correction to Enthalpy 0.159710 Eh
Thermal correction to Gibbs Free Energy 0.102426 Eh
Sum of electronic and zero-point Energies -1358.426254 Eh
Sum of electronic and thermal Energies -1358.413093 Eh
Sum of electronic and thermal Enthalpies -1358.412149 Eh
Sum of electronic and thermal Free Energies -1358.469432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1791 -0.1739 0.0039 1.1919

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3033 -84.8914 -79.4447 -5.9726 -4.5243 1.6899

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