GENERAL INFO

Title: 000056150
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36687
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 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: -634.803121846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7650 -1.0855 1.6149 2.6271

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8472 -112.2732 -122.7288 -5.2279 4.4169 0.7872

JOB |

Energies

Energy Value Units
SCF Done: -634.803289818 Eh
Zero-point correction 0.178193 Eh
Thermal correction to Energy 0.194344 Eh
Thermal correction to Enthalpy 0.195289 Eh
Thermal correction to Gibbs Free Energy 0.129707 Eh
Sum of electronic and zero-point Energies -634.625097 Eh
Sum of electronic and thermal Energies -634.608945 Eh
Sum of electronic and thermal Enthalpies -634.608001 Eh
Sum of electronic and thermal Free Energies -634.673583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2241 2.2287 -1.3727 2.6271

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6600 -97.3372 -122.6033 1.7883 -4.2172 -2.2300

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