GENERAL INFO

Title: 000135274
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69081
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 22 I 2 O 4
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: -755.140830436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5892 5.8736 -3.2647 6.7458

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3630 -133.5580 -134.8092 7.3831 -13.5295 3.1606

JOB |

Energies

Energy Value Units
SCF Done: -755.140676420 Eh
Zero-point correction 0.321491 Eh
Thermal correction to Energy 0.341953 Eh
Thermal correction to Enthalpy 0.342897 Eh
Thermal correction to Gibbs Free Energy 0.265937 Eh
Sum of electronic and zero-point Energies -754.819186 Eh
Sum of electronic and thermal Energies -754.798724 Eh
Sum of electronic and thermal Enthalpies -754.797780 Eh
Sum of electronic and thermal Free Energies -754.874740 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5765 4.9357 2.8914 6.7463

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0785 -117.7858 -130.2700 8.8514 -8.2455 6.7000

Report data Creative Commons License
This HTML file Creative Commons License