GENERAL INFO

Title: 000257706
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161643
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: -1453.68325571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0016 1.3096 0.0213 1.3098

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1209 -89.9556 -87.3907 -0.0251 1.0811 -0.0153

JOB |

Energies

Energy Value Units
SCF Done: -1453.68324239 Eh
Zero-point correction 0.139543 Eh
Thermal correction to Energy 0.152801 Eh
Thermal correction to Enthalpy 0.153745 Eh
Thermal correction to Gibbs Free Energy 0.097013 Eh
Sum of electronic and zero-point Energies -1453.543699 Eh
Sum of electronic and thermal Energies -1453.530441 Eh
Sum of electronic and thermal Enthalpies -1453.529497 Eh
Sum of electronic and thermal Free Energies -1453.586229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0022 -1.3098 -0.0052 1.3098

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0679 -89.1203 -87.4436 0.0036 -0.2965 -0.0035

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