GENERAL INFO

Title: 000239452
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153946
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H8Cl2O2
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: -1265.27812596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6386 -0.9761 1.5383 1.9305

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1467 -69.1533 -64.8629 -1.5702 3.1599 4.0815

JOB |

Energies

Energy Value Units
SCF Done: -1265.27816997 Eh
Zero-point correction 0.127825 Eh
Thermal correction to Energy 0.137323 Eh
Thermal correction to Enthalpy 0.138267 Eh
Thermal correction to Gibbs Free Energy 0.091076 Eh
Sum of electronic and zero-point Energies -1265.150345 Eh
Sum of electronic and thermal Energies -1265.140847 Eh
Sum of electronic and thermal Enthalpies -1265.139903 Eh
Sum of electronic and thermal Free Energies -1265.187094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7029 1.1726 1.3629 1.9304

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4310 -69.0299 -63.5058 -2.1515 -1.7154 -2.6181

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