GENERAL INFO

Title: 000091487
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59043
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 2 Cl 2 O 3
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: -1298.76768945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5563 -2.1036 0.3946 3.3340

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4817 -69.7986 -58.4565 2.2387 0.8630 0.3051

JOB |

Energies

Energy Value Units
SCF Done: -1298.76769735 Eh
Zero-point correction 0.056980 Eh
Thermal correction to Energy 0.065472 Eh
Thermal correction to Enthalpy 0.066416 Eh
Thermal correction to Gibbs Free Energy 0.022461 Eh
Sum of electronic and zero-point Energies -1298.710717 Eh
Sum of electronic and thermal Energies -1298.702226 Eh
Sum of electronic and thermal Enthalpies -1298.701282 Eh
Sum of electronic and thermal Free Energies -1298.745236 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3266 -2.3246 0.5462 3.3339

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1621 -72.3854 -58.4707 3.6930 0.3180 1.0075

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