GENERAL INFO

Title: 000026423
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16983
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 6 Cl 4 N 2
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: -2409.47106742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -0.0003 0.0004 0.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7471 -133.5381 -123.7551 -0.0012 -17.1495 0.0019

JOB |

Energies

Energy Value Units
SCF Done: -2409.47106403 Eh
Zero-point correction 0.147997 Eh
Thermal correction to Energy 0.164218 Eh
Thermal correction to Enthalpy 0.165162 Eh
Thermal correction to Gibbs Free Energy 0.100933 Eh
Sum of electronic and zero-point Energies -2409.323067 Eh
Sum of electronic and thermal Energies -2409.306846 Eh
Sum of electronic and thermal Enthalpies -2409.305902 Eh
Sum of electronic and thermal Free Energies -2409.370131 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -0.0004 -0.0003 0.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1371 -119.3572 -133.5378 13.6654 -0.0003 0.0005

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