GENERAL INFO

Title: 000137214
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71173
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: -470.348167783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7899 -1.2919 -0.8506 2.3656

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1789 -78.2879 -77.5985 3.2716 -0.5470 0.3866

JOB |

Energies

Energy Value Units
SCF Done: -470.348288017 Eh
Zero-point correction 0.129748 Eh
Thermal correction to Energy 0.140189 Eh
Thermal correction to Enthalpy 0.141134 Eh
Thermal correction to Gibbs Free Energy 0.089743 Eh
Sum of electronic and zero-point Energies -470.218540 Eh
Sum of electronic and thermal Energies -470.208099 Eh
Sum of electronic and thermal Enthalpies -470.207154 Eh
Sum of electronic and thermal Free Energies -470.258545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7955 1.5338 -0.1294 2.3649

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0808 -77.4667 -77.5276 5.5256 1.4162 -0.2521

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