GENERAL INFO

Title: 000004407
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4946
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 4 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: -1603.46543948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1241 -0.6610 -0.0036 0.6725

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5326 -119.0104 -104.0677 -10.6587 0.0050 -0.0343

JOB |

Energies

Energy Value Units
SCF Done: -1603.46543923 Eh
Zero-point correction 0.117023 Eh
Thermal correction to Energy 0.130300 Eh
Thermal correction to Enthalpy 0.131244 Eh
Thermal correction to Gibbs Free Energy 0.076666 Eh
Sum of electronic and zero-point Energies -1603.348416 Eh
Sum of electronic and thermal Energies -1603.335140 Eh
Sum of electronic and thermal Enthalpies -1603.334196 Eh
Sum of electronic and thermal Free Energies -1603.388773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1252 0.6608 0.0033 0.6725

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6303 -119.0330 -104.0677 10.2758 -0.0148 -0.0322

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