GENERAL INFO

Title: 000023681
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15953
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 I 3 O 6
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: -834.222057594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4206 -1.0048 0.4701 1.8024

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2183 -152.7518 -153.9470 8.4018 9.1723 -9.3605

JOB |

Energies

Energy Value Units
SCF Done: -834.221996426 Eh
Zero-point correction 0.196498 Eh
Thermal correction to Energy 0.216999 Eh
Thermal correction to Enthalpy 0.217943 Eh
Thermal correction to Gibbs Free Energy 0.134894 Eh
Sum of electronic and zero-point Energies -834.025498 Eh
Sum of electronic and thermal Energies -834.004998 Eh
Sum of electronic and thermal Enthalpies -834.004054 Eh
Sum of electronic and thermal Free Energies -834.087103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9266 -1.4690 -0.4825 1.8026

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6293 -144.9056 -159.9676 -4.8019 12.4746 5.3060

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