GENERAL INFO

Title: 000096864
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63928
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 3 Cl 2 I 1
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: -1161.48667689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3403 1.4512 0.0000 1.4906

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9678 -74.1175 -83.1551 -1.1422 0.0000 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1161.48652364 Eh
Zero-point correction 0.068977 Eh
Thermal correction to Energy 0.077537 Eh
Thermal correction to Enthalpy 0.078481 Eh
Thermal correction to Gibbs Free Energy 0.032721 Eh
Sum of electronic and zero-point Energies -1161.417547 Eh
Sum of electronic and thermal Energies -1161.408987 Eh
Sum of electronic and thermal Enthalpies -1161.408043 Eh
Sum of electronic and thermal Free Energies -1161.453802 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0904 -1.4880 0.0000 1.4908

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1692 -74.6587 -83.1571 -0.8197 0.0000 -0.0001

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