GENERAL INFO

Title: 000020705
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13674
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 I 2 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: -481.159217783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7996 4.2502 -0.0002 4.3247

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5088 -93.8515 -101.2445 -3.9134 0.0012 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -481.159176008 Eh
Zero-point correction 0.117695 Eh
Thermal correction to Energy 0.130155 Eh
Thermal correction to Enthalpy 0.131099 Eh
Thermal correction to Gibbs Free Energy 0.075533 Eh
Sum of electronic and zero-point Energies -481.041481 Eh
Sum of electronic and thermal Energies -481.029021 Eh
Sum of electronic and thermal Enthalpies -481.028077 Eh
Sum of electronic and thermal Free Energies -481.083643 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1959 -1.0465 -0.0002 4.3244

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3829 -102.1964 -101.2450 8.0591 0.0003 -0.0014

Report data Creative Commons License
This HTML file Creative Commons License