GENERAL INFO

Title: 000092623
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59850
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 7 I 1 O 2
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: -356.046042028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5491 -1.9776 1.4411 2.5079

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8431 -59.5299 -60.5599 -5.9470 7.4651 -0.2310

JOB |

Energies

Energy Value Units
SCF Done: -356.046028368 Eh
Zero-point correction 0.109681 Eh
Thermal correction to Energy 0.119893 Eh
Thermal correction to Enthalpy 0.120837 Eh
Thermal correction to Gibbs Free Energy 0.070788 Eh
Sum of electronic and zero-point Energies -355.936347 Eh
Sum of electronic and thermal Energies -355.926136 Eh
Sum of electronic and thermal Enthalpies -355.925191 Eh
Sum of electronic and thermal Free Energies -355.975240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3613 1.9851 1.4894 2.5079

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1262 -59.9872 -60.6371 -9.4467 -10.4659 -0.2749

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