GENERAL INFO

Title: 000242715
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145834
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H8Cl2O4
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: -1453.63622501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0212 -2.7040 2.7041

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8401 -91.7775 -90.8686 -2.6043 0.0162 0.0080

JOB |

Energies

Energy Value Units
SCF Done: -1453.63624516 Eh
Zero-point correction 0.139082 Eh
Thermal correction to Energy 0.151835 Eh
Thermal correction to Enthalpy 0.152780 Eh
Thermal correction to Gibbs Free Energy 0.094716 Eh
Sum of electronic and zero-point Energies -1453.497163 Eh
Sum of electronic and thermal Energies -1453.484410 Eh
Sum of electronic and thermal Enthalpies -1453.483466 Eh
Sum of electronic and thermal Free Energies -1453.541529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 -2.7034 0.0002 2.7034

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.2826 -89.4668 -91.3331 0.0047 -4.9790 -0.0053

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