GENERAL INFO

Title: 000229356
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141652
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: -1303.33594801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0035 2.5816 2.5816

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6001 -78.0692 -70.0967 2.4317 -0.0036 0.0124

JOB |

Energies

Energy Value Units
SCF Done: -1303.33594085 Eh
Zero-point correction 0.134729 Eh
Thermal correction to Energy 0.143868 Eh
Thermal correction to Enthalpy 0.144813 Eh
Thermal correction to Gibbs Free Energy 0.099226 Eh
Sum of electronic and zero-point Energies -1303.201212 Eh
Sum of electronic and thermal Energies -1303.192072 Eh
Sum of electronic and thermal Enthalpies -1303.191128 Eh
Sum of electronic and thermal Free Energies -1303.236715 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.5816 0.0002 2.5816

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4726 -68.8860 -78.1982 0.0003 -2.3884 0.0020

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