GENERAL INFO

Title: 000012269
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6499
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 Cl 1 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: -702.112167579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1843 1.8604 -0.0002 1.8695

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4460 -61.5425 -71.7136 -2.3088 0.0002 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -702.111956911 Eh
Zero-point correction 0.078679 Eh
Thermal correction to Energy 0.085952 Eh
Thermal correction to Enthalpy 0.086896 Eh
Thermal correction to Gibbs Free Energy 0.044473 Eh
Sum of electronic and zero-point Energies -702.033278 Eh
Sum of electronic and thermal Energies -702.026005 Eh
Sum of electronic and thermal Enthalpies -702.025061 Eh
Sum of electronic and thermal Free Energies -702.067484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0558 1.8690 0.0002 1.8699

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6219 -60.5625 -71.7148 5.2432 0.0006 0.0011

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