GENERAL INFO

Title: 000069097
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42710
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: -321.246270712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 -1.4072 0.0000 1.4072

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6626 -66.1820 -72.5564 0.0032 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -321.246270711 Eh
Zero-point correction 0.142941 Eh
Thermal correction to Energy 0.152136 Eh
Thermal correction to Enthalpy 0.153080 Eh
Thermal correction to Gibbs Free Energy 0.107515 Eh
Sum of electronic and zero-point Energies -321.103329 Eh
Sum of electronic and thermal Energies -321.094134 Eh
Sum of electronic and thermal Enthalpies -321.093190 Eh
Sum of electronic and thermal Free Energies -321.138756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4072 0.0000 0.0000 1.4072

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8447 -60.6626 -72.5564 -0.0001 0.0001 0.0000

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