GENERAL INFO

Title: 000012080
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6673
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 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: -1305.71196909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1622 3.2689 2.8888 4.8689

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0495 -77.1324 -76.3276 4.5071 -1.7326 0.5041

JOB |

Energies

Energy Value Units
SCF Done: -1305.71192847 Eh
Zero-point correction 0.174193 Eh
Thermal correction to Energy 0.186560 Eh
Thermal correction to Enthalpy 0.187504 Eh
Thermal correction to Gibbs Free Energy 0.133188 Eh
Sum of electronic and zero-point Energies -1305.537735 Eh
Sum of electronic and thermal Energies -1305.525368 Eh
Sum of electronic and thermal Enthalpies -1305.524424 Eh
Sum of electronic and thermal Free Energies -1305.578740 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9870 -0.0925 -2.7932 4.8689

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1980 -67.3504 -75.8296 -0.5941 -3.0442 1.2587

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