GENERAL INFO

Title: 000163968
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100765
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 4 Cl 6 O 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: -3216.94105161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2684 0.4343 -1.4014 2.7015

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0776 -138.7233 -130.4950 -3.5059 0.3010 -3.3254

JOB |

Energies

Energy Value Units
SCF Done: -3216.94103007 Eh
Zero-point correction 0.105294 Eh
Thermal correction to Energy 0.121585 Eh
Thermal correction to Enthalpy 0.122529 Eh
Thermal correction to Gibbs Free Energy 0.059849 Eh
Sum of electronic and zero-point Energies -3216.835736 Eh
Sum of electronic and thermal Energies -3216.819445 Eh
Sum of electronic and thermal Enthalpies -3216.818501 Eh
Sum of electronic and thermal Free Energies -3216.881181 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8605 -0.5375 -1.8838 2.7017

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2213 -138.0616 -130.1556 -2.2521 -1.7721 4.9531

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