GENERAL INFO

Title: 000144016
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77513
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 9 I 1
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: -435.362825853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4792 -1.6676 -0.1036 2.2315

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6846 -79.5244 -86.2443 2.5849 -0.6132 -0.2676

JOB |

Energies

Energy Value Units
SCF Done: -435.362881743 Eh
Zero-point correction 0.162839 Eh
Thermal correction to Energy 0.172015 Eh
Thermal correction to Enthalpy 0.172959 Eh
Thermal correction to Gibbs Free Energy 0.126726 Eh
Sum of electronic and zero-point Energies -435.200042 Eh
Sum of electronic and thermal Energies -435.190866 Eh
Sum of electronic and thermal Enthalpies -435.189922 Eh
Sum of electronic and thermal Free Energies -435.236156 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2095 0.2978 0.0897 2.2312

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8989 -77.7317 -86.2771 1.5134 0.3518 -0.3797

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