GENERAL INFO

Title: 000297619
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189033
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H8Cl2O2
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: -1303.28121501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4012 -0.0008 -0.9075 0.9922

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6003 -71.6936 -71.7538 -0.0021 -5.9039 0.0015

JOB |

Energies

Energy Value Units
SCF Done: -1303.28121325 Eh
Zero-point correction 0.133912 Eh
Thermal correction to Energy 0.143301 Eh
Thermal correction to Enthalpy 0.144245 Eh
Thermal correction to Gibbs Free Energy 0.098826 Eh
Sum of electronic and zero-point Energies -1303.147302 Eh
Sum of electronic and thermal Energies -1303.137913 Eh
Sum of electronic and thermal Enthalpies -1303.136968 Eh
Sum of electronic and thermal Free Energies -1303.182388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4115 0.9029 -0.0001 0.9922

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0959 -72.0937 -71.6937 6.3719 -0.0005 -0.0001

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