GENERAL INFO

Title: 000032645
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19434
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 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: -3286.56767878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8218 1.7289 -0.8469 6.1318

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5750 -153.7354 -141.9509 6.9279 -1.3779 0.2354

JOB |

Energies

Energy Value Units
SCF Done: -3286.56759695 Eh
Zero-point correction 0.136984 Eh
Thermal correction to Energy 0.154681 Eh
Thermal correction to Enthalpy 0.155625 Eh
Thermal correction to Gibbs Free Energy 0.088918 Eh
Sum of electronic and zero-point Energies -3286.430613 Eh
Sum of electronic and thermal Energies -3286.412916 Eh
Sum of electronic and thermal Enthalpies -3286.411972 Eh
Sum of electronic and thermal Free Energies -3286.478679 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4450 -4.1917 -0.5079 6.1308

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7439 -141.6019 -141.9537 14.5209 0.9887 1.1761

Report data Creative Commons License
This HTML file Creative Commons License