GENERAL INFO

Title: 000031833
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20117
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 4 Cl 4 I 4 O 5
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: -3024.78665864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1016 7.2243 0.9267 7.3663

Quadrupole moment

XX YY ZZ XY XZ YZ
-253.5605 -304.3783 -268.2638 22.6596 0.8450 4.9718

JOB |

Energies

Energy Value Units
SCF Done: -3024.78697140 Eh
Zero-point correction 0.184237 Eh
Thermal correction to Energy 0.216776 Eh
Thermal correction to Enthalpy 0.217720 Eh
Thermal correction to Gibbs Free Energy 0.110415 Eh
Sum of electronic and zero-point Energies -3024.602734 Eh
Sum of electronic and thermal Energies -3024.570195 Eh
Sum of electronic and thermal Enthalpies -3024.569251 Eh
Sum of electronic and thermal Free Energies -3024.676557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3358 0.1405 0.6737 7.3680

Quadrupole moment

XX YY ZZ XY XZ YZ
-306.0440 -248.3586 -268.4996 -10.6099 7.0487 -0.0951

Report data Creative Commons License
This HTML file Creative Commons License