GENERAL INFO

Title: 000100287
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81635
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 I 2 O 1
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: -293.006054087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1807 -0.0259 0.0651 0.1938

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2516 -81.6292 -72.9039 -1.3399 -0.2836 1.8115

JOB |

Energies

Energy Value Units
SCF Done: -293.005949364 Eh
Zero-point correction 0.120640 Eh
Thermal correction to Energy 0.129997 Eh
Thermal correction to Enthalpy 0.130941 Eh
Thermal correction to Gibbs Free Energy 0.081277 Eh
Sum of electronic and zero-point Energies -292.885309 Eh
Sum of electronic and thermal Energies -292.875952 Eh
Sum of electronic and thermal Enthalpies -292.875008 Eh
Sum of electronic and thermal Free Energies -292.924672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0502 0.1764 0.0632 0.1940

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4146 -90.0583 -72.9097 0.1591 -1.8486 0.2135

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