GENERAL INFO

Title: 000053057
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33570
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 I 3 O 3
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: -567.108107420 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0523 0.0154 2.9854 2.9859

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5466 -116.2745 -132.1841 0.0944 7.9813 -0.1025

JOB |

Energies

Energy Value Units
SCF Done: -567.108085930 Eh
Zero-point correction 0.111312 Eh
Thermal correction to Energy 0.126563 Eh
Thermal correction to Enthalpy 0.127507 Eh
Thermal correction to Gibbs Free Energy 0.061675 Eh
Sum of electronic and zero-point Energies -566.996774 Eh
Sum of electronic and thermal Energies -566.981523 Eh
Sum of electronic and thermal Enthalpies -566.980579 Eh
Sum of electronic and thermal Free Energies -567.046411 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1445 -0.0094 2.9825 2.9860

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9453 -116.2765 -130.4703 0.0920 -11.9372 0.0659

Report data Creative Commons License
This HTML file Creative Commons License