GENERAL INFO

Title: 000141585
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73242
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 7 I 1 O 1
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: -242.968858807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0306 0.5047 2.8148 2.8599

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8198 -52.3600 -51.2832 -4.6584 -2.4652 -2.5205

JOB |

Energies

Energy Value Units
SCF Done: -242.968866906 Eh
Zero-point correction 0.100516 Eh
Thermal correction to Energy 0.108368 Eh
Thermal correction to Enthalpy 0.109313 Eh
Thermal correction to Gibbs Free Energy 0.066270 Eh
Sum of electronic and zero-point Energies -242.868351 Eh
Sum of electronic and thermal Energies -242.860499 Eh
Sum of electronic and thermal Enthalpies -242.859554 Eh
Sum of electronic and thermal Free Energies -242.902597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2438 -0.2909 2.8347 2.8599

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4954 -47.7430 -52.6774 -1.6326 7.3458 1.0160

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