GENERAL INFO

Title: 000006577
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3532
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: -1072.39792671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4985 -2.4103 0.0115 2.4613

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.4819 -43.3553 -40.9790 0.5525 -0.0058 0.0221

JOB |

Energies

Energy Value Units
SCF Done: -1072.39790327 Eh
Zero-point correction 0.037310 Eh
Thermal correction to Energy 0.042938 Eh
Thermal correction to Enthalpy 0.043882 Eh
Thermal correction to Gibbs Free Energy 0.006670 Eh
Sum of electronic and zero-point Energies -1072.360594 Eh
Sum of electronic and thermal Energies -1072.354966 Eh
Sum of electronic and thermal Enthalpies -1072.354021 Eh
Sum of electronic and thermal Free Energies -1072.391233 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3479 -2.4367 0.0097 2.4614

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.5622 -44.1344 -40.9787 -0.0622 0.0027 -0.0066

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