GENERAL INFO

Title: 000192184
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114709
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 7 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: -379.031961253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2322 1.5035 2.2754 2.7371

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3274 -100.6392 -104.5002 1.2363 0.0957 0.1374

JOB |

Energies

Energy Value Units
SCF Done: -379.031966205 Eh
Zero-point correction 0.113935 Eh
Thermal correction to Energy 0.126324 Eh
Thermal correction to Enthalpy 0.127268 Eh
Thermal correction to Gibbs Free Energy 0.069494 Eh
Sum of electronic and zero-point Energies -378.918031 Eh
Sum of electronic and thermal Energies -378.905642 Eh
Sum of electronic and thermal Enthalpies -378.904698 Eh
Sum of electronic and thermal Free Energies -378.962473 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0048 -1.7427 -2.1099 2.7366

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5016 -98.1282 -104.7687 0.0058 -0.0249 1.0452

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