GENERAL INFO

Title: 000043814
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29122
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 I 1 O 3
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: -432.478546716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8232 2.5540 0.0908 2.6850

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6734 -72.5153 -67.4094 -6.0644 1.1045 3.4026

JOB |

Energies

Energy Value Units
SCF Done: -432.478573261 Eh
Zero-point correction 0.139673 Eh
Thermal correction to Energy 0.149575 Eh
Thermal correction to Enthalpy 0.150519 Eh
Thermal correction to Gibbs Free Energy 0.101297 Eh
Sum of electronic and zero-point Energies -432.338901 Eh
Sum of electronic and thermal Energies -432.328998 Eh
Sum of electronic and thermal Enthalpies -432.328054 Eh
Sum of electronic and thermal Free Energies -432.377277 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7429 1.9926 0.4558 2.6862

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4527 -76.8248 -66.8074 -7.4930 -0.9339 3.4557

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