GENERAL INFO

Title: 000075085
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49326
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: -1453.64420944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0121 0.0121

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8756 -90.3761 -79.8969 -3.8960 0.0246 -0.0237

JOB |

Energies

Energy Value Units
SCF Done: -1453.64422873 Eh
Zero-point correction 0.139019 Eh
Thermal correction to Energy 0.152875 Eh
Thermal correction to Enthalpy 0.153820 Eh
Thermal correction to Gibbs Free Energy 0.093731 Eh
Sum of electronic and zero-point Energies -1453.505210 Eh
Sum of electronic and thermal Energies -1453.491353 Eh
Sum of electronic and thermal Enthalpies -1453.490409 Eh
Sum of electronic and thermal Free Energies -1453.550497 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0001 0.0121 0.0121

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1941 -91.0595 -79.8965 -6.2967 -0.0088 -0.0077

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