GENERAL INFO

Title: 000099381
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63566
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 6 I 4 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: -694.272714208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8196 0.1602 -0.0441 1.8271

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0583 -161.9313 -172.3686 1.9825 1.7716 2.1924

JOB |

Energies

Energy Value Units
SCF Done: -694.272602343 Eh
Zero-point correction 0.148965 Eh
Thermal correction to Energy 0.167932 Eh
Thermal correction to Enthalpy 0.168876 Eh
Thermal correction to Gibbs Free Energy 0.093079 Eh
Sum of electronic and zero-point Energies -694.123638 Eh
Sum of electronic and thermal Energies -694.104670 Eh
Sum of electronic and thermal Enthalpies -694.103726 Eh
Sum of electronic and thermal Free Energies -694.179524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8163 0.2069 -0.0025 1.8281

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9753 -159.5221 -172.8728 -7.7780 -0.0308 0.0054

Report data Creative Commons License
This HTML file Creative Commons License