GENERAL INFO

Title: 000177915
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104875
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: -2449.24369419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9102 1.8274 0.0000 3.4364

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0200 -129.0832 -132.0041 2.9530 0.0001 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -2449.24372931 Eh
Zero-point correction 0.125988 Eh
Thermal correction to Energy 0.141276 Eh
Thermal correction to Enthalpy 0.142220 Eh
Thermal correction to Gibbs Free Energy 0.082335 Eh
Sum of electronic and zero-point Energies -2449.117742 Eh
Sum of electronic and thermal Energies -2449.102454 Eh
Sum of electronic and thermal Enthalpies -2449.101509 Eh
Sum of electronic and thermal Free Energies -2449.161395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0192 1.6420 0.0000 3.4368

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3477 -129.8065 -132.0035 -3.4211 0.0001 0.0001

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