GENERAL INFO

Title: 000042137
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32011
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -2374.09628743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 4.7287 -0.0004 4.7287

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9724 -115.5355 -126.6512 -0.0003 -0.0001 -0.0013

JOB |

Energies

Energy Value Units
SCF Done: -2374.09628743 Eh
Zero-point correction 0.122546 Eh
Thermal correction to Energy 0.136672 Eh
Thermal correction to Enthalpy 0.137616 Eh
Thermal correction to Gibbs Free Energy 0.080032 Eh
Sum of electronic and zero-point Energies -2373.973742 Eh
Sum of electronic and thermal Energies -2373.959615 Eh
Sum of electronic and thermal Enthalpies -2373.958671 Eh
Sum of electronic and thermal Free Energies -2374.016255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -4.7287 0.0004 4.7287

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9724 -112.1244 -126.6512 0.0000 0.0001 -0.0013

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