GENERAL INFO

Title: 000038527
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24819
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: -2449.21490573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5398 -0.0001 0.0001 2.5398

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7928 -132.5536 -131.9488 -0.0003 0.0006 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -2449.21490573 Eh
Zero-point correction 0.125031 Eh
Thermal correction to Energy 0.140420 Eh
Thermal correction to Enthalpy 0.141364 Eh
Thermal correction to Gibbs Free Energy 0.080645 Eh
Sum of electronic and zero-point Energies -2449.089875 Eh
Sum of electronic and thermal Energies -2449.074486 Eh
Sum of electronic and thermal Enthalpies -2449.073542 Eh
Sum of electronic and thermal Free Energies -2449.134261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5398 0.0000 0.0001 2.5398

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4855 -132.5536 -131.9488 -0.0001 -0.0005 0.0001

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