GENERAL INFO

Title: 000069273
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42427
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: -470.341578324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9795 -1.6720 0.0001 1.9378

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1051 -75.6124 -81.0442 7.5630 0.0009 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -470.341533022 Eh
Zero-point correction 0.129376 Eh
Thermal correction to Energy 0.140120 Eh
Thermal correction to Enthalpy 0.141064 Eh
Thermal correction to Gibbs Free Energy 0.090435 Eh
Sum of electronic and zero-point Energies -470.212157 Eh
Sum of electronic and thermal Energies -470.201413 Eh
Sum of electronic and thermal Enthalpies -470.200469 Eh
Sum of electronic and thermal Free Energies -470.251098 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9364 -1.6965 0.0000 1.9378

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5007 -75.5046 -81.0445 10.3042 0.0000 -0.0004

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