GENERAL INFO

Title: 000141464
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73340
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 3 I 1 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: -240.537371643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4878 -0.6687 0.0000 0.8278

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9961 -44.3557 -52.4160 2.8570 -0.0002 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -240.537372459 Eh
Zero-point correction 0.058202 Eh
Thermal correction to Energy 0.063441 Eh
Thermal correction to Enthalpy 0.064385 Eh
Thermal correction to Gibbs Free Energy 0.027359 Eh
Sum of electronic and zero-point Energies -240.479170 Eh
Sum of electronic and thermal Energies -240.473932 Eh
Sum of electronic and thermal Enthalpies -240.472988 Eh
Sum of electronic and thermal Free Energies -240.510013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4915 0.6661 0.0000 0.8278

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.5781 -44.3809 -52.4160 -3.8131 0.0002 0.0001

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