GENERAL INFO

Title: 000186817
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112199
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 4 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: -2449.19235991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1305 2.6174 1.4170 6.8148

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0096 -135.6321 -128.6735 2.0725 -2.7974 -1.2650

JOB |

Energies

Energy Value Units
SCF Done: -2449.19233007 Eh
Zero-point correction 0.123177 Eh
Thermal correction to Energy 0.139586 Eh
Thermal correction to Enthalpy 0.140530 Eh
Thermal correction to Gibbs Free Energy 0.076641 Eh
Sum of electronic and zero-point Energies -2449.069153 Eh
Sum of electronic and thermal Energies -2449.052744 Eh
Sum of electronic and thermal Enthalpies -2449.051800 Eh
Sum of electronic and thermal Free Energies -2449.115690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5142 -3.9657 -0.5582 6.8150

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8803 -134.3411 -130.3462 2.1189 2.7718 -3.9085

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