GENERAL INFO

Title: 000013649
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9864
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 Cl 4 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: -2183.78897565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3214 -2.7321 -0.0002 4.3007

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8393 -96.3585 -97.4556 9.4861 0.0022 -0.0025

JOB |

Energies

Energy Value Units
SCF Done: -2183.78893512 Eh
Zero-point correction 0.091883 Eh
Thermal correction to Energy 0.104061 Eh
Thermal correction to Enthalpy 0.105005 Eh
Thermal correction to Gibbs Free Energy 0.052170 Eh
Sum of electronic and zero-point Energies -2183.697052 Eh
Sum of electronic and thermal Energies -2183.684874 Eh
Sum of electronic and thermal Enthalpies -2183.683930 Eh
Sum of electronic and thermal Free Energies -2183.736765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9883 3.8135 0.0010 4.3008

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3771 -86.7073 -97.4556 -10.1720 -0.0038 0.0021

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