GENERAL INFO

Title: 000096228
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64467
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: -1375.15265753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0216 -4.2224 -2.1528 4.7396

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2775 -71.5817 -70.6538 -4.5138 8.8411 -0.7285

JOB |

Energies

Energy Value Units
SCF Done: -1375.15254257 Eh
Zero-point correction 0.082656 Eh
Thermal correction to Energy 0.093370 Eh
Thermal correction to Enthalpy 0.094314 Eh
Thermal correction to Gibbs Free Energy 0.044057 Eh
Sum of electronic and zero-point Energies -1375.069887 Eh
Sum of electronic and thermal Energies -1375.059172 Eh
Sum of electronic and thermal Enthalpies -1375.058228 Eh
Sum of electronic and thermal Free Energies -1375.108485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0025 0.0002 4.7398 4.7398

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1565 -69.3766 -69.9580 9.9312 -0.0031 -0.0082

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