GENERAL INFO

Title: 000160267
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102184
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 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: -669.522156565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1426 0.7275 -1.3055 1.5013

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5860 -100.9517 -122.9883 -1.3155 -2.7791 1.0539

JOB |

Energies

Energy Value Units
SCF Done: -669.522184042 Eh
Zero-point correction 0.130994 Eh
Thermal correction to Energy 0.146482 Eh
Thermal correction to Enthalpy 0.147426 Eh
Thermal correction to Gibbs Free Energy 0.084133 Eh
Sum of electronic and zero-point Energies -669.391190 Eh
Sum of electronic and thermal Energies -669.375702 Eh
Sum of electronic and thermal Enthalpies -669.374758 Eh
Sum of electronic and thermal Free Energies -669.438051 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0125 0.5641 -1.3918 1.5018

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2251 -101.1579 -122.7523 -2.1498 -2.5356 -4.1425

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