GENERAL INFO

Title: 000122452
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91939
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: -1161.48664725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6090 0.8465 0.0000 1.0428

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2110 -71.9444 -83.1405 -3.6942 0.0001 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1161.48661921 Eh
Zero-point correction 0.069008 Eh
Thermal correction to Energy 0.077563 Eh
Thermal correction to Enthalpy 0.078508 Eh
Thermal correction to Gibbs Free Energy 0.032753 Eh
Sum of electronic and zero-point Energies -1161.417611 Eh
Sum of electronic and thermal Energies -1161.409056 Eh
Sum of electronic and thermal Enthalpies -1161.408112 Eh
Sum of electronic and thermal Free Energies -1161.453867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8440 0.6130 0.0000 1.0431

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1747 -74.7498 -83.1396 7.6247 0.0001 0.0000

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