GENERAL INFO

Title: 000177870
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104903
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 5 Cl 5 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: -2834.66818796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2196 1.2694 0.9722 2.7356

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5748 -138.2137 -138.2823 -7.7092 -5.9063 0.1420

JOB |

Energies

Energy Value Units
SCF Done: -2834.66817257 Eh
Zero-point correction 0.132824 Eh
Thermal correction to Energy 0.149951 Eh
Thermal correction to Enthalpy 0.150895 Eh
Thermal correction to Gibbs Free Energy 0.085416 Eh
Sum of electronic and zero-point Energies -2834.535349 Eh
Sum of electronic and thermal Energies -2834.518222 Eh
Sum of electronic and thermal Enthalpies -2834.517278 Eh
Sum of electronic and thermal Free Energies -2834.582756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2294 -1.2787 -0.9370 2.7356

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2930 -138.2948 -138.3466 -8.0755 -5.9158 0.0688

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