GENERAL INFO

Title: 000044070
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28980
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: -2449.21112334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 4.3733 0.0000 4.3733

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7365 -125.3330 -131.9952 0.0000 -0.0003 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -2449.21112334 Eh
Zero-point correction 0.125150 Eh
Thermal correction to Energy 0.140505 Eh
Thermal correction to Enthalpy 0.141449 Eh
Thermal correction to Gibbs Free Energy 0.080867 Eh
Sum of electronic and zero-point Energies -2449.085973 Eh
Sum of electronic and thermal Energies -2449.070618 Eh
Sum of electronic and thermal Enthalpies -2449.069674 Eh
Sum of electronic and thermal Free Energies -2449.130257 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 4.3733 0.0000 4.3733

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7365 -121.4565 -131.9952 0.0000 -0.0003 0.0000

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