GENERAL INFO

Title: 000056127
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36716
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 I 4 O 3
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: -656.431530222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3504 -1.0705 1.9401 4.0169

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9561 -147.2922 -162.1842 -3.5036 4.8810 0.2134

JOB |

Energies

Energy Value Units
SCF Done: -656.431380488 Eh
Zero-point correction 0.156536 Eh
Thermal correction to Energy 0.176266 Eh
Thermal correction to Enthalpy 0.177211 Eh
Thermal correction to Gibbs Free Energy 0.100853 Eh
Sum of electronic and zero-point Energies -656.274845 Eh
Sum of electronic and thermal Energies -656.255114 Eh
Sum of electronic and thermal Enthalpies -656.254170 Eh
Sum of electronic and thermal Free Energies -656.330528 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5765 2.8240 -1.2300 4.0157

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8363 -138.9089 -162.3610 10.9712 -4.6326 1.4348

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