GENERAL INFO

Title: 000122976
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91674
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 6 Cl 2 O 2
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: -1264.10346753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1719 3.9083 -0.4197 5.7320

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7390 -72.6521 -64.9820 -0.6655 0.0576 -0.5346

JOB |

Energies

Energy Value Units
SCF Done: -1264.10347602 Eh
Zero-point correction 0.103795 Eh
Thermal correction to Energy 0.112974 Eh
Thermal correction to Enthalpy 0.113918 Eh
Thermal correction to Gibbs Free Energy 0.068906 Eh
Sum of electronic and zero-point Energies -1263.999681 Eh
Sum of electronic and thermal Energies -1263.990502 Eh
Sum of electronic and thermal Enthalpies -1263.989558 Eh
Sum of electronic and thermal Free Energies -1264.034570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4966 -3.4788 2.9207 5.7323

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7106 -71.6837 -67.0078 2.0810 -1.6891 3.7908

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