GENERAL INFO

Title: 000027363
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18561
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 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: -1375.15432352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4492 -2.4821 1.5095 2.9396

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0903 -63.9516 -73.3255 2.1708 7.6675 -1.5172

JOB |

Energies

Energy Value Units
SCF Done: -1375.15430954 Eh
Zero-point correction 0.082368 Eh
Thermal correction to Energy 0.093100 Eh
Thermal correction to Enthalpy 0.094044 Eh
Thermal correction to Gibbs Free Energy 0.044603 Eh
Sum of electronic and zero-point Energies -1375.071942 Eh
Sum of electronic and thermal Energies -1375.061210 Eh
Sum of electronic and thermal Enthalpies -1375.060266 Eh
Sum of electronic and thermal Free Energies -1375.109707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8893 2.3515 -1.5233 2.9395

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7546 -64.3078 -73.0301 -5.0669 -6.8542 -3.1488

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