GENERAL INFO

Title: 000044163
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28925
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: -2300.14746930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5232 0.0061 1.6898 2.2750

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1848 -121.7902 -118.1622 -0.0074 -1.9657 0.0159

JOB |

Energies

Energy Value Units
SCF Done: -2300.14746450 Eh
Zero-point correction 0.139070 Eh
Thermal correction to Energy 0.153605 Eh
Thermal correction to Enthalpy 0.154549 Eh
Thermal correction to Gibbs Free Energy 0.094664 Eh
Sum of electronic and zero-point Energies -2300.008394 Eh
Sum of electronic and thermal Energies -2299.993860 Eh
Sum of electronic and thermal Enthalpies -2299.992915 Eh
Sum of electronic and thermal Free Energies -2300.052800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4580 0.0033 -1.7463 2.2749

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5238 -121.7901 -117.4399 0.0061 -3.0650 -0.0113

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