GENERAL INFO

Title: 000140367
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72773
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -321.240045218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6927 1.6648 -0.0540 1.8040

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1065 -65.7776 -72.5778 1.3375 1.7029 1.4110

JOB |

Energies

Energy Value Units
SCF Done: -321.240079208 Eh
Zero-point correction 0.143926 Eh
Thermal correction to Energy 0.152852 Eh
Thermal correction to Enthalpy 0.153796 Eh
Thermal correction to Gibbs Free Energy 0.108245 Eh
Sum of electronic and zero-point Energies -321.096153 Eh
Sum of electronic and thermal Energies -321.087227 Eh
Sum of electronic and thermal Enthalpies -321.086283 Eh
Sum of electronic and thermal Free Energies -321.131835 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7601 0.3945 0.0170 1.8039

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6001 -62.0350 -72.5280 -0.6876 -0.2574 -2.2762

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