GENERAL INFO

Title: 000088517
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56426
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 2 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: -402.613977181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.2372 -0.0001 0.2372

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7427 -100.2075 -85.8592 0.0079 0.0003 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -402.613977181 Eh
Zero-point correction 0.061843 Eh
Thermal correction to Energy 0.071401 Eh
Thermal correction to Enthalpy 0.072345 Eh
Thermal correction to Gibbs Free Energy 0.022982 Eh
Sum of electronic and zero-point Energies -402.552135 Eh
Sum of electronic and thermal Energies -402.542576 Eh
Sum of electronic and thermal Enthalpies -402.541632 Eh
Sum of electronic and thermal Free Energies -402.590995 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.2373 0.0001 0.2373

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7427 -99.8177 -85.8592 0.0000 -0.0003 0.0008

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