GENERAL INFO

Title: 000090605
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62729
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 I 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: -336.857395215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.0003 0.0100 0.0100

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4560 -92.5448 -93.1576 -6.8968 0.0665 0.0014

JOB |

Energies

Energy Value Units
SCF Done: -336.857394690 Eh
Zero-point correction 0.222807 Eh
Thermal correction to Energy 0.236748 Eh
Thermal correction to Enthalpy 0.237692 Eh
Thermal correction to Gibbs Free Energy 0.175837 Eh
Sum of electronic and zero-point Energies -336.634588 Eh
Sum of electronic and thermal Energies -336.620647 Eh
Sum of electronic and thermal Enthalpies -336.619702 Eh
Sum of electronic and thermal Free Energies -336.681558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.0003 0.0100 0.0100

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0219 -91.9733 -93.1574 -4.6480 -0.0010 -0.0007

Report data Creative Commons License
This HTML file Creative Commons License