GENERAL INFO

Title: 000051380
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32326
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: -2449.21426915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5936 1.5758 0.0000 1.6839

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2868 -130.4751 -131.9590 2.2703 -0.0003 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -2449.21427908 Eh
Zero-point correction 0.125051 Eh
Thermal correction to Energy 0.140455 Eh
Thermal correction to Enthalpy 0.141399 Eh
Thermal correction to Gibbs Free Energy 0.080674 Eh
Sum of electronic and zero-point Energies -2449.089228 Eh
Sum of electronic and thermal Energies -2449.073824 Eh
Sum of electronic and thermal Enthalpies -2449.072880 Eh
Sum of electronic and thermal Free Energies -2449.133605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5685 1.5849 0.0000 1.6838

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1158 -129.9148 -131.9589 -2.7147 -0.0003 -0.0001

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