GENERAL INFO

Title: 000141189
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73554
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: -321.240515902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5185 0.0001 -0.2100 2.5272

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4956 -62.6394 -72.8999 0.0000 -0.8166 0.0049

JOB |

Energies

Energy Value Units
SCF Done: -321.240482556 Eh
Zero-point correction 0.143624 Eh
Thermal correction to Energy 0.152745 Eh
Thermal correction to Enthalpy 0.153689 Eh
Thermal correction to Gibbs Free Energy 0.106717 Eh
Sum of electronic and zero-point Energies -321.096858 Eh
Sum of electronic and thermal Energies -321.087737 Eh
Sum of electronic and thermal Enthalpies -321.086793 Eh
Sum of electronic and thermal Free Energies -321.133766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5257 0.0001 -0.0926 2.5274

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6647 -62.6396 -72.9501 0.0002 -0.9782 0.0028

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