GENERAL INFO

Title: 000056277
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36581
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 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: -633.579767367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9448 1.4554 1.7999 2.5001

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1219 -113.8878 -119.2997 8.6783 -3.5873 -0.7615

JOB |

Energies

Energy Value Units
SCF Done: -633.579670174 Eh
Zero-point correction 0.154593 Eh
Thermal correction to Energy 0.170460 Eh
Thermal correction to Enthalpy 0.171404 Eh
Thermal correction to Gibbs Free Energy 0.106416 Eh
Sum of electronic and zero-point Energies -633.425077 Eh
Sum of electronic and thermal Energies -633.409210 Eh
Sum of electronic and thermal Enthalpies -633.408266 Eh
Sum of electronic and thermal Free Energies -633.473254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3253 -1.1174 1.8017 2.5002

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0137 -105.9009 -118.5789 -10.4249 1.1421 -3.1392

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