GENERAL INFO

Title: 000074775
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41875
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 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: -403.842089444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4127 0.0696 -0.0003 1.4144

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0739 -79.7875 -90.9866 11.4488 0.0045 0.0052

JOB |

Energies

Energy Value Units
SCF Done: -403.842084487 Eh
Zero-point correction 0.084605 Eh
Thermal correction to Energy 0.094791 Eh
Thermal correction to Enthalpy 0.095735 Eh
Thermal correction to Gibbs Free Energy 0.045907 Eh
Sum of electronic and zero-point Energies -403.757479 Eh
Sum of electronic and thermal Energies -403.747293 Eh
Sum of electronic and thermal Enthalpies -403.746349 Eh
Sum of electronic and thermal Free Energies -403.796178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0832 1.4119 0.0000 1.4144

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0099 -78.6222 -90.9867 -11.4040 0.0000 0.0004

Report data Creative Commons License
This HTML file Creative Commons License