GENERAL INFO

Title: 000140694
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72499
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 I 1 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: -471.497167367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1786 -1.2452 0.0004 3.4138

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9542 -69.7415 -83.1610 9.5981 -0.0001 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -471.497160937 Eh
Zero-point correction 0.151301 Eh
Thermal correction to Energy 0.162682 Eh
Thermal correction to Enthalpy 0.163626 Eh
Thermal correction to Gibbs Free Energy 0.112452 Eh
Sum of electronic and zero-point Energies -471.345860 Eh
Sum of electronic and thermal Energies -471.334479 Eh
Sum of electronic and thermal Enthalpies -471.333535 Eh
Sum of electronic and thermal Free Energies -471.384709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4115 0.1214 0.0004 3.4137

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3039 -63.9248 -83.1617 5.8601 -0.0008 0.0009

Report data Creative Commons License
This HTML file Creative Commons License