GENERAL INFO

Title: 000242521
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145977
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19IO8
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: -1118.66256269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8126 -0.7089 1.5185 2.4686

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5972 -147.7801 -147.3780 6.9227 -5.3482 9.1761

JOB |

Energies

Energy Value Units
SCF Done: -1118.66239439 Eh
Zero-point correction 0.312185 Eh
Thermal correction to Energy 0.337872 Eh
Thermal correction to Enthalpy 0.338816 Eh
Thermal correction to Gibbs Free Energy 0.250064 Eh
Sum of electronic and zero-point Energies -1118.350209 Eh
Sum of electronic and thermal Energies -1118.324522 Eh
Sum of electronic and thermal Enthalpies -1118.323578 Eh
Sum of electronic and thermal Free Energies -1118.412331 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4142 1.4885 1.9279 2.4706

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4662 -129.1883 -148.8113 -2.1890 8.3782 7.7892

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