GENERAL INFO

Title: 000095406
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60988
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 Cl 2 O 4
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: -1453.63482812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0036 5.6258 -0.0020 5.6258

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1530 -85.5219 -85.6746 0.0031 11.3095 0.0034

JOB |

Energies

Energy Value Units
SCF Done: -1453.63484407 Eh
Zero-point correction 0.137622 Eh
Thermal correction to Energy 0.151945 Eh
Thermal correction to Enthalpy 0.152889 Eh
Thermal correction to Gibbs Free Energy 0.093886 Eh
Sum of electronic and zero-point Energies -1453.497222 Eh
Sum of electronic and thermal Energies -1453.482899 Eh
Sum of electronic and thermal Enthalpies -1453.481955 Eh
Sum of electronic and thermal Free Energies -1453.540958 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0061 -0.1556 5.6236 5.6258

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5014 -86.3234 -83.2282 -10.8592 -0.2997 -0.0966

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