GENERAL INFO

Title: 000006597
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3514
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 2 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: -1147.54125538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8337 -1.0635 1.8875 2.8384

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.7689 -50.5140 -49.8617 1.2907 -0.6155 1.9413

JOB |

Energies

Energy Value Units
SCF Done: -1147.54127050 Eh
Zero-point correction 0.041673 Eh
Thermal correction to Energy 0.048196 Eh
Thermal correction to Enthalpy 0.049140 Eh
Thermal correction to Gibbs Free Energy 0.008839 Eh
Sum of electronic and zero-point Energies -1147.499597 Eh
Sum of electronic and thermal Energies -1147.493075 Eh
Sum of electronic and thermal Enthalpies -1147.492130 Eh
Sum of electronic and thermal Free Energies -1147.532432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8951 0.3051 -2.0910 2.8385

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.1077 -49.5754 -51.0131 -0.3944 1.5140 2.0366

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