GENERAL INFO

Title: 000164684
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100465
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 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: -424.252217904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0001 0.0032 0.0032

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9921 -135.1850 -125.4733 -0.0008 0.0000 -0.0069

JOB |

Energies

Energy Value Units
SCF Done: -424.252217903 Eh
Zero-point correction 0.040680 Eh
Thermal correction to Energy 0.053663 Eh
Thermal correction to Enthalpy 0.054607 Eh
Thermal correction to Gibbs Free Energy -0.005890 Eh
Sum of electronic and zero-point Energies -424.211538 Eh
Sum of electronic and thermal Energies -424.198555 Eh
Sum of electronic and thermal Enthalpies -424.197611 Eh
Sum of electronic and thermal Free Energies -424.258108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0001 0.0032 0.0032

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9921 -135.1850 -125.4733 0.0000 0.0000 -0.0069

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