GENERAL INFO

Title: 000028353
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23140
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -825.076876763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0182 -0.2098 2.2770 2.5030

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1853 -146.2649 -135.8587 5.9060 -2.5340 -8.9060

JOB |

Energies

Energy Value Units
SCF Done: -825.076870498 Eh
Zero-point correction 0.207157 Eh
Thermal correction to Energy 0.226002 Eh
Thermal correction to Enthalpy 0.226946 Eh
Thermal correction to Gibbs Free Energy 0.154825 Eh
Sum of electronic and zero-point Energies -824.869713 Eh
Sum of electronic and thermal Energies -824.850869 Eh
Sum of electronic and thermal Enthalpies -824.849924 Eh
Sum of electronic and thermal Free Energies -824.922045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7699 -2.0673 -1.1815 2.5025

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4540 -131.8895 -151.0225 -2.2531 5.5289 2.3750

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