GENERAL INFO

Title: 000188896
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117446
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: -2449.20510622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7847 -0.0001 0.0004 3.7847

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0118 -129.4458 -132.0490 -0.0002 0.0016 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -2449.20510621 Eh
Zero-point correction 0.125492 Eh
Thermal correction to Energy 0.140796 Eh
Thermal correction to Enthalpy 0.141740 Eh
Thermal correction to Gibbs Free Energy 0.081444 Eh
Sum of electronic and zero-point Energies -2449.079614 Eh
Sum of electronic and thermal Energies -2449.064311 Eh
Sum of electronic and thermal Enthalpies -2449.063366 Eh
Sum of electronic and thermal Free Energies -2449.123663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7847 0.0000 0.0004 3.7847

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7857 -129.4458 -132.0490 0.0000 0.0018 -0.0002

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