GENERAL INFO

Title: 000230809
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135505
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H6Cl4
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: -2300.09139041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5905 0.8147 -0.4749 4.6864

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8461 -122.0449 -116.4244 -0.3227 0.6528 -4.2324

JOB |

Energies

Energy Value Units
SCF Done: -2300.09143711 Eh
Zero-point correction 0.139062 Eh
Thermal correction to Energy 0.153848 Eh
Thermal correction to Enthalpy 0.154792 Eh
Thermal correction to Gibbs Free Energy 0.094732 Eh
Sum of electronic and zero-point Energies -2299.952375 Eh
Sum of electronic and thermal Energies -2299.937589 Eh
Sum of electronic and thermal Enthalpies -2299.936645 Eh
Sum of electronic and thermal Free Energies -2299.996705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6245 0.7504 0.1275 4.6867

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0770 -118.2945 -120.0936 -1.6512 0.2828 -4.9840

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