GENERAL INFO

Title: 000198418
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119385
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: -432.475031159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0581 0.8591 -0.8034 3.2765

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4038 -70.7271 -70.5126 2.2050 5.4421 1.6325

JOB |

Energies

Energy Value Units
SCF Done: -432.475075555 Eh
Zero-point correction 0.139550 Eh
Thermal correction to Energy 0.149516 Eh
Thermal correction to Enthalpy 0.150460 Eh
Thermal correction to Gibbs Free Energy 0.101161 Eh
Sum of electronic and zero-point Energies -432.335525 Eh
Sum of electronic and thermal Energies -432.325559 Eh
Sum of electronic and thermal Enthalpies -432.324615 Eh
Sum of electronic and thermal Free Energies -432.373915 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1095 -0.7263 0.7370 3.2771

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9289 -70.0622 -71.9946 -2.6893 -6.2013 0.4923

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