GENERAL INFO

Title: 000017469
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11690
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 Cl 2 O 2
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: -1226.01157787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9837 -0.1285 -1.2108 4.1656

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9236 -67.9066 -57.6981 0.0772 -1.8198 0.9071

JOB |

Energies

Energy Value Units
SCF Done: -1226.01158060 Eh
Zero-point correction 0.099037 Eh
Thermal correction to Energy 0.107313 Eh
Thermal correction to Enthalpy 0.108257 Eh
Thermal correction to Gibbs Free Energy 0.064181 Eh
Sum of electronic and zero-point Energies -1225.912544 Eh
Sum of electronic and thermal Energies -1225.904267 Eh
Sum of electronic and thermal Enthalpies -1225.903323 Eh
Sum of electronic and thermal Free Energies -1225.947400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9562 -0.1074 1.2997 4.1657

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2346 -67.9261 -57.6113 -0.0362 -2.4293 -0.7800

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