GENERAL INFO

Title: 000171852
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107867
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 6 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: -2375.28209305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4333 0.6097 -0.9864 4.5824

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6802 -129.6050 -124.8075 1.6407 -2.2199 0.7575

JOB |

Energies

Energy Value Units
SCF Done: -2375.28205440 Eh
Zero-point correction 0.142993 Eh
Thermal correction to Energy 0.158577 Eh
Thermal correction to Enthalpy 0.159522 Eh
Thermal correction to Gibbs Free Energy 0.098276 Eh
Sum of electronic and zero-point Energies -2375.139062 Eh
Sum of electronic and thermal Energies -2375.123477 Eh
Sum of electronic and thermal Enthalpies -2375.122533 Eh
Sum of electronic and thermal Free Energies -2375.183778 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4500 0.1426 1.0841 4.5824

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6321 -128.2420 -126.2473 -0.9782 -3.1088 -2.2079

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