GENERAL INFO

Title: 000045142
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28352
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 7 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: -393.253206487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8764 0.1203 1.7858 1.9929

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4225 -65.0205 -61.6990 -7.5194 -0.5714 0.9078

JOB |

Energies

Energy Value Units
SCF Done: -393.253127963 Eh
Zero-point correction 0.110471 Eh
Thermal correction to Energy 0.119964 Eh
Thermal correction to Enthalpy 0.120908 Eh
Thermal correction to Gibbs Free Energy 0.072123 Eh
Sum of electronic and zero-point Energies -393.142657 Eh
Sum of electronic and thermal Energies -393.133164 Eh
Sum of electronic and thermal Enthalpies -393.132220 Eh
Sum of electronic and thermal Free Energies -393.181005 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0388 1.4695 1.3463 1.9933

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0840 -68.0063 -63.7715 -3.9548 0.0493 5.3051

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