GENERAL INFO

Title: 000017175
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11903
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 Cl 4
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: -2034.96099741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1389 0.1355 0.0351 0.1972

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3171 -81.1325 -81.5914 -4.3943 -0.6375 0.0410

JOB |

Energies

Energy Value Units
SCF Done: -2034.96096630 Eh
Zero-point correction 0.121537 Eh
Thermal correction to Energy 0.132980 Eh
Thermal correction to Enthalpy 0.133924 Eh
Thermal correction to Gibbs Free Energy 0.081113 Eh
Sum of electronic and zero-point Energies -2034.839429 Eh
Sum of electronic and thermal Energies -2034.827987 Eh
Sum of electronic and thermal Enthalpies -2034.827042 Eh
Sum of electronic and thermal Free Energies -2034.879854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1367 -0.1418 -0.0132 0.1974

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4093 -80.9838 -81.5928 4.0523 -0.1101 -0.0254

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