GENERAL INFO

Title: 000152094
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98998
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 I 2 O 4
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: -708.750718657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0016 3.0325 -0.0004 3.0325

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9007 -110.6062 -124.9183 0.0029 13.8111 -0.0050

JOB |

Energies

Energy Value Units
SCF Done: -708.750725125 Eh
Zero-point correction 0.158774 Eh
Thermal correction to Energy 0.173579 Eh
Thermal correction to Enthalpy 0.174523 Eh
Thermal correction to Gibbs Free Energy 0.111060 Eh
Sum of electronic and zero-point Energies -708.591952 Eh
Sum of electronic and thermal Energies -708.577147 Eh
Sum of electronic and thermal Enthalpies -708.576202 Eh
Sum of electronic and thermal Free Energies -708.639665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0325 0.0005 -0.0001 3.0325

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4755 -119.3622 -124.4568 0.0012 -0.0017 13.9038

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