GENERAL INFO

Title: 000104139
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83248
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 I 3 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: -453.923330712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6104 1.6297 -0.0489 1.7409

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5986 -109.3247 -117.2452 -5.1117 0.1077 -0.0312

JOB |

Energies

Energy Value Units
SCF Done: -453.923324575 Eh
Zero-point correction 0.101749 Eh
Thermal correction to Energy 0.114374 Eh
Thermal correction to Enthalpy 0.115318 Eh
Thermal correction to Gibbs Free Energy 0.058509 Eh
Sum of electronic and zero-point Energies -453.821575 Eh
Sum of electronic and thermal Energies -453.808951 Eh
Sum of electronic and thermal Enthalpies -453.808007 Eh
Sum of electronic and thermal Free Energies -453.864816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6530 -0.5430 0.0428 1.7404

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9333 -102.9995 -117.2471 -5.4213 -0.0513 0.0469

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