GENERAL INFO

Title: 000020703
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13689
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 6 I 2 O 3
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: -670.441052497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6107 0.2898 -1.7504 1.8764

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6607 -120.4045 -121.0545 -12.0028 7.0657 -1.0994

JOB |

Energies

Energy Value Units
SCF Done: -670.440988673 Eh
Zero-point correction 0.139850 Eh
Thermal correction to Energy 0.154607 Eh
Thermal correction to Enthalpy 0.155551 Eh
Thermal correction to Gibbs Free Energy 0.093738 Eh
Sum of electronic and zero-point Energies -670.301139 Eh
Sum of electronic and thermal Energies -670.286382 Eh
Sum of electronic and thermal Enthalpies -670.285438 Eh
Sum of electronic and thermal Free Energies -670.347250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1552 1.2254 1.4119 1.8759

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7748 -130.5999 -121.9764 8.0506 3.2966 -0.7523

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