GENERAL INFO

Title: 000238666
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145312
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H11IO5
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: -622.025760454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4117 -1.5218 0.8403 1.7865

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8632 -84.0171 -91.0586 -2.3257 6.0009 -5.0738

JOB |

Energies

Energy Value Units
SCF Done: -622.025696633 Eh
Zero-point correction 0.176198 Eh
Thermal correction to Energy 0.188841 Eh
Thermal correction to Enthalpy 0.189786 Eh
Thermal correction to Gibbs Free Energy 0.135871 Eh
Sum of electronic and zero-point Energies -621.849499 Eh
Sum of electronic and thermal Energies -621.836855 Eh
Sum of electronic and thermal Enthalpies -621.835911 Eh
Sum of electronic and thermal Free Energies -621.889826 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9844 1.1960 0.8906 1.7868

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8924 -84.6554 -90.3994 -0.3783 -4.5380 7.2048

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