GENERAL INFO

Title: 000236234
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136555
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: -1265.31093593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1568 0.6323 0.0960 0.6585

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0087 -71.5577 -68.7043 -5.7271 7.2356 -5.5824

JOB |

Energies

Energy Value Units
SCF Done: -1265.31094930 Eh
Zero-point correction 0.125324 Eh
Thermal correction to Energy 0.136217 Eh
Thermal correction to Enthalpy 0.137161 Eh
Thermal correction to Gibbs Free Energy 0.085917 Eh
Sum of electronic and zero-point Energies -1265.185625 Eh
Sum of electronic and thermal Energies -1265.174732 Eh
Sum of electronic and thermal Enthalpies -1265.173788 Eh
Sum of electronic and thermal Free Energies -1265.225033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0425 -0.6563 0.0311 0.6584

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7378 -75.2736 -67.2331 1.0729 -9.1214 -1.8898

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