GENERAL INFO

Title: 000063104
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44007
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: -2300.15416404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5615 -1.3414 -0.5287 1.5473

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1761 -117.5563 -122.5137 4.2571 1.6429 2.4641

JOB |

Energies

Energy Value Units
SCF Done: -2300.15415976 Eh
Zero-point correction 0.139528 Eh
Thermal correction to Energy 0.153860 Eh
Thermal correction to Enthalpy 0.154804 Eh
Thermal correction to Gibbs Free Energy 0.095917 Eh
Sum of electronic and zero-point Energies -2300.014632 Eh
Sum of electronic and thermal Energies -2300.000300 Eh
Sum of electronic and thermal Enthalpies -2299.999355 Eh
Sum of electronic and thermal Free Energies -2300.058242 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6104 -1.3039 -0.5666 1.5472

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3546 -117.1652 -122.2513 3.4973 1.5071 2.8516

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