GENERAL INFO

Title: 000082075
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52509
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 Cl 2 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: -1528.53394085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3882 1.6089 -0.7133 2.2415

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4927 -91.8668 -96.3044 10.4732 -0.7109 -6.1555

JOB |

Energies

Energy Value Units
SCF Done: -1528.53394513 Eh
Zero-point correction 0.126791 Eh
Thermal correction to Energy 0.141071 Eh
Thermal correction to Enthalpy 0.142015 Eh
Thermal correction to Gibbs Free Energy 0.084995 Eh
Sum of electronic and zero-point Energies -1528.407154 Eh
Sum of electronic and thermal Energies -1528.392874 Eh
Sum of electronic and thermal Enthalpies -1528.391930 Eh
Sum of electronic and thermal Free Energies -1528.448950 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1061 -1.8390 -0.6484 2.2418

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1525 -75.4771 -97.4153 -4.1996 -5.6102 2.9783

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