GENERAL INFO

Title: 000032673
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19403
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 Cl 6 N 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: -3209.28760890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4041 5.9867 0.0003 6.1492

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7378 -117.5412 -132.2102 5.5054 0.0032 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -3209.28764150 Eh
Zero-point correction 0.104096 Eh
Thermal correction to Energy 0.119851 Eh
Thermal correction to Enthalpy 0.120795 Eh
Thermal correction to Gibbs Free Energy 0.058880 Eh
Sum of electronic and zero-point Energies -3209.183546 Eh
Sum of electronic and thermal Energies -3209.167791 Eh
Sum of electronic and thermal Enthalpies -3209.166846 Eh
Sum of electronic and thermal Free Energies -3209.228761 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8323 6.0927 0.0003 6.1493

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4769 -111.7807 -132.2098 3.7579 0.0095 0.0003

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