GENERAL INFO

Title: 000257201
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161978
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H8I2O4
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: -556.306555583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0027 -3.4735 -0.0020 3.4735

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5099 -108.1592 -95.6831 -0.0115 7.2820 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -556.306476884 Eh
Zero-point correction 0.136302 Eh
Thermal correction to Energy 0.149642 Eh
Thermal correction to Enthalpy 0.150586 Eh
Thermal correction to Gibbs Free Energy 0.089780 Eh
Sum of electronic and zero-point Energies -556.170175 Eh
Sum of electronic and thermal Energies -556.156835 Eh
Sum of electronic and thermal Enthalpies -556.155891 Eh
Sum of electronic and thermal Free Energies -556.216697 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -3.4734 -0.0001 3.4734

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2914 -115.2422 -96.9023 -0.0007 8.9085 -0.0008

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