GENERAL INFO

Title: 000174666
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107296
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 13 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: -435.887430110 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0912 0.6602 -0.0065 2.1930

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5871 -81.2900 -75.1965 -7.3271 -0.2073 -0.0618

JOB |

Energies

Energy Value Units
SCF Done: -435.887422748 Eh
Zero-point correction 0.190185 Eh
Thermal correction to Energy 0.202839 Eh
Thermal correction to Enthalpy 0.203783 Eh
Thermal correction to Gibbs Free Energy 0.146635 Eh
Sum of electronic and zero-point Energies -435.697237 Eh
Sum of electronic and thermal Energies -435.684583 Eh
Sum of electronic and thermal Enthalpies -435.683639 Eh
Sum of electronic and thermal Free Energies -435.740788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0694 -0.7255 0.0027 2.1929

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8894 -80.9515 -75.1949 8.4065 -0.0120 0.0207

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