GENERAL INFO

Title: 000198419
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119384
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: -432.475153236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9822 -0.6273 1.2530 1.7112

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2927 -68.8437 -65.9233 7.6302 1.9952 -2.1326

JOB |

Energies

Energy Value Units
SCF Done: -432.475110299 Eh
Zero-point correction 0.139336 Eh
Thermal correction to Energy 0.149392 Eh
Thermal correction to Enthalpy 0.150336 Eh
Thermal correction to Gibbs Free Energy 0.101034 Eh
Sum of electronic and zero-point Energies -432.335774 Eh
Sum of electronic and thermal Energies -432.325718 Eh
Sum of electronic and thermal Enthalpies -432.324774 Eh
Sum of electronic and thermal Free Energies -432.374076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1041 -0.8173 1.0208 1.7115

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1633 -67.9649 -65.7359 8.0461 -0.8529 -1.2541

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