GENERAL INFO

Title: 000135019
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70186
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 4 Cl 4 I 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: -2321.78928127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0751 0.0000 0.0751

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.2012 -163.1138 -159.1900 0.0009 -9.6080 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -2321.78925145 Eh
Zero-point correction 0.118100 Eh
Thermal correction to Energy 0.136010 Eh
Thermal correction to Enthalpy 0.136954 Eh
Thermal correction to Gibbs Free Energy 0.066502 Eh
Sum of electronic and zero-point Energies -2321.671152 Eh
Sum of electronic and thermal Energies -2321.653241 Eh
Sum of electronic and thermal Enthalpies -2321.652297 Eh
Sum of electronic and thermal Free Energies -2321.722749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0750 0.0750

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.6172 -159.7754 -163.1192 9.4676 0.0000 0.0000

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