GENERAL INFO

Title: 000036401
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23815
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 6 Cl 4
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: -2300.13590320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0627 1.0321 0.0006 3.2319

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3165 -124.2774 -113.9554 -1.8861 -0.0005 -0.0076

JOB |

Energies

Energy Value Units
SCF Done: -2300.13591003 Eh
Zero-point correction 0.139247 Eh
Thermal correction to Energy 0.152830 Eh
Thermal correction to Enthalpy 0.153774 Eh
Thermal correction to Gibbs Free Energy 0.097171 Eh
Sum of electronic and zero-point Energies -2299.996663 Eh
Sum of electronic and thermal Energies -2299.983080 Eh
Sum of electronic and thermal Enthalpies -2299.982136 Eh
Sum of electronic and thermal Free Energies -2300.038739 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0083 -1.1822 0.0006 3.2322

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5749 -123.6803 -113.9554 -3.5881 0.0017 0.0073

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