GENERAL INFO

Title: 000033791
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21622
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 2 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: -2295.81829793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7515 2.7664 -0.0006 3.9018

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6350 -102.5344 -104.6523 -5.8796 0.0015 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -2295.81830924 Eh
Zero-point correction 0.080247 Eh
Thermal correction to Energy 0.092759 Eh
Thermal correction to Enthalpy 0.093703 Eh
Thermal correction to Gibbs Free Energy 0.039918 Eh
Sum of electronic and zero-point Energies -2295.738062 Eh
Sum of electronic and thermal Energies -2295.725550 Eh
Sum of electronic and thermal Enthalpies -2295.724606 Eh
Sum of electronic and thermal Free Energies -2295.778392 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3886 -1.9351 0.0006 3.9022

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9844 -100.0491 -104.6521 -0.4000 -0.0016 -0.0010

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