GENERAL INFO

Title: 000173588
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107572
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: -242.954628736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0877 3.9017 0.0399 4.0506

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9686 -51.9962 -50.6778 5.4077 0.0111 -0.0044

JOB |

Energies

Energy Value Units
SCF Done: -242.954615597 Eh
Zero-point correction 0.101122 Eh
Thermal correction to Energy 0.108703 Eh
Thermal correction to Enthalpy 0.109648 Eh
Thermal correction to Gibbs Free Energy 0.066424 Eh
Sum of electronic and zero-point Energies -242.853494 Eh
Sum of electronic and thermal Energies -242.845912 Eh
Sum of electronic and thermal Enthalpies -242.844968 Eh
Sum of electronic and thermal Free Energies -242.888192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5645 3.7364 0.0006 4.0507

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1379 -52.7558 -50.6777 -12.8962 0.0037 -0.0032

Report data Creative Commons License
This HTML file Creative Commons License