GENERAL INFO

Title: 000016493
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12377
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 2 Cl 4 O 4
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: -2446.11187693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0014 0.0000 0.0014

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2314 -117.0839 -124.7630 -0.0011 -16.0565 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -2446.11188176 Eh
Zero-point correction 0.085849 Eh
Thermal correction to Energy 0.101870 Eh
Thermal correction to Enthalpy 0.102814 Eh
Thermal correction to Gibbs Free Energy 0.039080 Eh
Sum of electronic and zero-point Energies -2446.026033 Eh
Sum of electronic and thermal Energies -2446.010012 Eh
Sum of electronic and thermal Enthalpies -2446.009068 Eh
Sum of electronic and thermal Free Energies -2446.072801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0014 0.0000 0.0014

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6536 -117.0838 -125.3410 0.0003 15.6349 -0.0002

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