GENERAL INFO

Title: 000141750
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73126
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -470.336810812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2730 -0.1138 0.9732 1.0171

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5130 -78.0164 -83.2479 4.1216 4.1806 -3.2910

JOB |

Energies

Energy Value Units
SCF Done: -470.336666365 Eh
Zero-point correction 0.128088 Eh
Thermal correction to Energy 0.139092 Eh
Thermal correction to Enthalpy 0.140036 Eh
Thermal correction to Gibbs Free Energy 0.086672 Eh
Sum of electronic and zero-point Energies -470.208578 Eh
Sum of electronic and thermal Energies -470.197574 Eh
Sum of electronic and thermal Enthalpies -470.196630 Eh
Sum of electronic and thermal Free Energies -470.249995 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1050 0.2239 0.9864 1.0170

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7595 -61.4733 -82.5117 2.8536 -5.8001 -0.8019

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