GENERAL INFO

Title: 000055102
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34413
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: -2374.09679616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2685 0.0457 0.0001 1.2693

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0309 -128.5726 -126.6634 2.6929 0.0000 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -2374.09677001 Eh
Zero-point correction 0.122186 Eh
Thermal correction to Energy 0.136366 Eh
Thermal correction to Enthalpy 0.137310 Eh
Thermal correction to Gibbs Free Energy 0.079250 Eh
Sum of electronic and zero-point Energies -2373.974584 Eh
Sum of electronic and thermal Energies -2373.960404 Eh
Sum of electronic and thermal Enthalpies -2373.959460 Eh
Sum of electronic and thermal Free Energies -2374.017520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2663 0.0904 0.0001 1.2695

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8949 -128.3895 -126.6630 3.0154 0.0000 0.0006

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