GENERAL INFO

Title: 000056152
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36681
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: -634.804627032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1730 -0.3967 1.8744 3.7066

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7067 -111.6882 -123.1559 -2.3838 3.3986 1.2093

JOB |

Energies

Energy Value Units
SCF Done: -634.804603877 Eh
Zero-point correction 0.178033 Eh
Thermal correction to Energy 0.194248 Eh
Thermal correction to Enthalpy 0.195192 Eh
Thermal correction to Gibbs Free Energy 0.129156 Eh
Sum of electronic and zero-point Energies -634.626570 Eh
Sum of electronic and thermal Energies -634.610356 Eh
Sum of electronic and thermal Enthalpies -634.609412 Eh
Sum of electronic and thermal Free Energies -634.675448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4551 -0.0184 -1.3408 3.7061

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5144 -114.0322 -122.2388 -0.9790 -1.9358 5.1929

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