GENERAL INFO

Title: 000142133
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76615
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 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: -1304.54432342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9770 1.6022 -0.1862 4.2916

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1085 -77.1027 -73.8798 4.1295 -1.3070 -0.0903

JOB |

Energies

Energy Value Units
SCF Done: -1304.54431751 Eh
Zero-point correction 0.152452 Eh
Thermal correction to Energy 0.164833 Eh
Thermal correction to Enthalpy 0.165777 Eh
Thermal correction to Gibbs Free Energy 0.110610 Eh
Sum of electronic and zero-point Energies -1304.391865 Eh
Sum of electronic and thermal Energies -1304.379485 Eh
Sum of electronic and thermal Enthalpies -1304.378540 Eh
Sum of electronic and thermal Free Energies -1304.433707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8971 0.2380 -1.7815 4.2916

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6287 -73.8887 -77.7207 -1.4226 3.3350 0.1485

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