GENERAL INFO

Title: 000006576
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3533
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: -1072.36897830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8728 -1.4135 2.3038 2.8403

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.7913 -41.8550 -40.2784 -1.1724 0.9155 -0.6618

JOB |

Energies

Energy Value Units
SCF Done: -1072.36897327 Eh
Zero-point correction 0.036610 Eh
Thermal correction to Energy 0.042230 Eh
Thermal correction to Enthalpy 0.043174 Eh
Thermal correction to Gibbs Free Energy 0.006046 Eh
Sum of electronic and zero-point Energies -1072.332364 Eh
Sum of electronic and thermal Energies -1072.326743 Eh
Sum of electronic and thermal Enthalpies -1072.325799 Eh
Sum of electronic and thermal Free Energies -1072.362927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4076 -0.7710 2.3432 2.8402

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.4447 -42.3158 -40.2372 2.8628 1.3015 -1.9529

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