GENERAL INFO

Title: 000274136
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170103
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H5I3O3
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: -757.387707759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2564 5.6459 0.0004 9.1941

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.4372 -137.3276 -155.8735 -5.9934 -0.0033 -0.0022

JOB |

Energies

Energy Value Units
SCF Done: -757.387716059 Eh
Zero-point correction 0.141767 Eh
Thermal correction to Energy 0.158876 Eh
Thermal correction to Enthalpy 0.159820 Eh
Thermal correction to Gibbs Free Energy 0.092271 Eh
Sum of electronic and zero-point Energies -757.245950 Eh
Sum of electronic and thermal Energies -757.228840 Eh
Sum of electronic and thermal Enthalpies -757.227896 Eh
Sum of electronic and thermal Free Energies -757.295445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6791 3.0360 -0.0004 9.1948

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.7657 -130.3369 -155.8740 -9.8397 -0.0041 0.0007

Report data Creative Commons License
This HTML file Creative Commons License