GENERAL INFO

Title: 000115883
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93703
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 Cl 4 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: -2224.48040645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -0.0002 -0.0018 0.0018

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4927 -104.6587 -102.3233 2.7617 -0.0286 -0.0285

JOB |

Energies

Energy Value Units
SCF Done: -2224.48038900 Eh
Zero-point correction 0.154079 Eh
Thermal correction to Energy 0.168141 Eh
Thermal correction to Enthalpy 0.169085 Eh
Thermal correction to Gibbs Free Energy 0.112616 Eh
Sum of electronic and zero-point Energies -2224.326310 Eh
Sum of electronic and thermal Energies -2224.312248 Eh
Sum of electronic and thermal Enthalpies -2224.311304 Eh
Sum of electronic and thermal Free Energies -2224.367773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -0.0002 -0.0018 0.0018

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2598 -104.8911 -102.3224 0.3416 -0.0284 -0.0116

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