GENERAL INFO

Title: 000063103
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44008
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: -2300.14656385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5638 2.7393 2.2943 3.6174

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6435 -118.5464 -116.4950 -7.2511 -1.8441 1.9649

JOB |

Energies

Energy Value Units
SCF Done: -2300.14654322 Eh
Zero-point correction 0.139287 Eh
Thermal correction to Energy 0.153720 Eh
Thermal correction to Enthalpy 0.154665 Eh
Thermal correction to Gibbs Free Energy 0.095314 Eh
Sum of electronic and zero-point Energies -2300.007256 Eh
Sum of electronic and thermal Energies -2299.992823 Eh
Sum of electronic and thermal Enthalpies -2299.991879 Eh
Sum of electronic and thermal Free Energies -2300.051229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3057 3.6031 -0.0962 3.6173

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6661 -112.2126 -119.1245 6.5738 3.1139 -1.2939

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