GENERAL INFO

Title: 000013647
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9866
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: -2183.78483817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4313 -0.6061 1.8240 2.3964

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8403 -95.2959 -96.9641 3.5625 5.7698 1.3073

JOB |

Energies

Energy Value Units
SCF Done: -2183.78476218 Eh
Zero-point correction 0.090925 Eh
Thermal correction to Energy 0.103517 Eh
Thermal correction to Enthalpy 0.104461 Eh
Thermal correction to Gibbs Free Energy 0.049970 Eh
Sum of electronic and zero-point Energies -2183.693837 Eh
Sum of electronic and thermal Energies -2183.681245 Eh
Sum of electronic and thermal Enthalpies -2183.680301 Eh
Sum of electronic and thermal Free Energies -2183.734793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5195 -0.3458 1.8214 2.3970

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3271 -94.0354 -97.0494 3.3080 5.8605 2.2374

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