GENERAL INFO

Title: 000097946
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62293
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 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: -1265.30016186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3257 1.7999 -3.0925 4.8850

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8224 -72.1506 -66.3617 1.9883 -5.0841 -0.0207

JOB |

Energies

Energy Value Units
SCF Done: -1265.30013158 Eh
Zero-point correction 0.125335 Eh
Thermal correction to Energy 0.136156 Eh
Thermal correction to Enthalpy 0.137100 Eh
Thermal correction to Gibbs Free Energy 0.086470 Eh
Sum of electronic and zero-point Energies -1265.174796 Eh
Sum of electronic and thermal Energies -1265.163975 Eh
Sum of electronic and thermal Enthalpies -1265.163031 Eh
Sum of electronic and thermal Free Energies -1265.213662 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4178 0.9043 3.3711 4.8850

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4689 -71.9870 -66.2116 -1.2131 -4.0836 -1.3820

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