GENERAL INFO

Title: 000192726
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114500
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: -669.496974641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6699 -1.1105 2.0315 2.4102

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1618 -112.6281 -119.3674 17.8905 -12.7525 1.7498

JOB |

Energies

Energy Value Units
SCF Done: -669.497031931 Eh
Zero-point correction 0.131242 Eh
Thermal correction to Energy 0.146553 Eh
Thermal correction to Enthalpy 0.147497 Eh
Thermal correction to Gibbs Free Energy 0.083061 Eh
Sum of electronic and zero-point Energies -669.365790 Eh
Sum of electronic and thermal Energies -669.350479 Eh
Sum of electronic and thermal Enthalpies -669.349535 Eh
Sum of electronic and thermal Free Energies -669.413971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0450 -1.3660 -1.6878 2.4097

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4037 -135.8347 -118.2192 8.6811 -1.3081 -10.0186

Report data Creative Commons License
This HTML file Creative Commons License