GENERAL INFO

Title: 000140498
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72667
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: -1161.48295302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 2.5616 -0.0006 2.5616

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2732 -70.2908 -83.1805 0.0028 0.0000 -0.0021

JOB |

Energies

Energy Value Units
SCF Done: -1161.48295302 Eh
Zero-point correction 0.069004 Eh
Thermal correction to Energy 0.077526 Eh
Thermal correction to Enthalpy 0.078470 Eh
Thermal correction to Gibbs Free Energy 0.032954 Eh
Sum of electronic and zero-point Energies -1161.413949 Eh
Sum of electronic and thermal Energies -1161.405427 Eh
Sum of electronic and thermal Enthalpies -1161.404483 Eh
Sum of electronic and thermal Free Energies -1161.449999 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5616 0.0005 0.0006 2.5616

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4323 -81.2732 -83.1805 0.0026 0.0028 0.0000

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