GENERAL INFO

Title: 000177767
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104957
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 2 Cl 2 O 1
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: -1072.33799411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0015 1.1311 -2.6970 2.9246

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.5328 -43.6684 -41.4641 -0.0001 0.0015 -3.4084

JOB |

Energies

Energy Value Units
SCF Done: -1072.33798614 Eh
Zero-point correction 0.037153 Eh
Thermal correction to Energy 0.042230 Eh
Thermal correction to Enthalpy 0.043174 Eh
Thermal correction to Gibbs Free Energy 0.007562 Eh
Sum of electronic and zero-point Energies -1072.300833 Eh
Sum of electronic and thermal Energies -1072.295756 Eh
Sum of electronic and thermal Enthalpies -1072.294812 Eh
Sum of electronic and thermal Free Energies -1072.330424 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 1.4282 2.5521 2.9246

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.5325 -41.9111 -42.2431 -0.0004 -0.0002 4.4344

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