GENERAL INFO

Title: 000155243
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96197
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 I 2 O 2
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: -559.624088342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1666 -0.0176 0.0021 2.1667

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0530 -120.6039 -111.3762 -10.2944 -0.0017 -0.0350

JOB |

Energies

Energy Value Units
SCF Done: -559.624118475 Eh
Zero-point correction 0.172427 Eh
Thermal correction to Energy 0.187671 Eh
Thermal correction to Enthalpy 0.188615 Eh
Thermal correction to Gibbs Free Energy 0.127086 Eh
Sum of electronic and zero-point Energies -559.451691 Eh
Sum of electronic and thermal Energies -559.436447 Eh
Sum of electronic and thermal Enthalpies -559.435503 Eh
Sum of electronic and thermal Free Energies -559.497033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1557 0.2219 0.0014 2.1671

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3331 -122.8277 -111.3753 8.6952 -0.0100 0.0146

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