GENERAL INFO

Title: 000005762
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2523
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 2 Cl 4 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: -2257.76287133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3689 0.0006 1.3764 1.4250

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5952 -104.0957 -105.4402 -0.0033 6.9307 -0.0049

JOB |

Energies

Energy Value Units
SCF Done: -2257.76287323 Eh
Zero-point correction 0.072998 Eh
Thermal correction to Energy 0.085753 Eh
Thermal correction to Enthalpy 0.086697 Eh
Thermal correction to Gibbs Free Energy 0.031294 Eh
Sum of electronic and zero-point Energies -2257.689875 Eh
Sum of electronic and thermal Energies -2257.677121 Eh
Sum of electronic and thermal Enthalpies -2257.676176 Eh
Sum of electronic and thermal Free Energies -2257.731580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 -0.3504 1.3812 1.4250

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0957 -90.5376 -105.6658 0.0021 0.0041 6.9820

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