GENERAL INFO

Title: 000138402
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72152
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 2 Cl 6 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: -3098.73592355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1456 -4.4889 0.0041 5.4813

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3593 -115.0556 -122.5658 -8.2802 0.0072 -0.0071

JOB |

Energies

Energy Value Units
SCF Done: -3098.73592871 Eh
Zero-point correction 0.073446 Eh
Thermal correction to Energy 0.087958 Eh
Thermal correction to Enthalpy 0.088902 Eh
Thermal correction to Gibbs Free Energy 0.030115 Eh
Sum of electronic and zero-point Energies -3098.662482 Eh
Sum of electronic and thermal Energies -3098.647971 Eh
Sum of electronic and thermal Enthalpies -3098.647027 Eh
Sum of electronic and thermal Free Energies -3098.705814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7136 4.7627 0.0004 5.4815

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6581 -112.7897 -122.5657 8.7150 -0.0001 0.0003

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