GENERAL INFO

Title: 000012510
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12719
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: -702.112099819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3596 0.0000 0.0000 0.3596

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9953 -59.7971 -71.7191 -0.0001 -0.0001 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -702.112099819 Eh
Zero-point correction 0.078674 Eh
Thermal correction to Energy 0.085965 Eh
Thermal correction to Enthalpy 0.086910 Eh
Thermal correction to Gibbs Free Energy 0.044489 Eh
Sum of electronic and zero-point Energies -702.033426 Eh
Sum of electronic and thermal Energies -702.026134 Eh
Sum of electronic and thermal Enthalpies -702.025190 Eh
Sum of electronic and thermal Free Energies -702.067611 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3596 0.0000 0.0000 0.3596

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8390 -59.7971 -71.7191 0.0000 0.0001 -0.0001

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