GENERAL INFO

Title: 000022748
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16528
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 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: -635.056067607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0046 -3.8431 -0.0497 3.8434

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3786 -110.1860 -122.3275 0.0567 -1.9682 0.1942

JOB |

Energies

Energy Value Units
SCF Done: -635.056075593 Eh
Zero-point correction 0.192406 Eh
Thermal correction to Energy 0.209618 Eh
Thermal correction to Enthalpy 0.210562 Eh
Thermal correction to Gibbs Free Energy 0.139167 Eh
Sum of electronic and zero-point Energies -634.863670 Eh
Sum of electronic and thermal Energies -634.846457 Eh
Sum of electronic and thermal Enthalpies -634.845513 Eh
Sum of electronic and thermal Free Energies -634.916908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0031 3.8441 0.0198 3.8442

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1755 -104.4595 -122.5402 -0.0199 0.2976 0.1287

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