GENERAL INFO

Title: 000070731
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46844
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: -321.246470921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4540 1.3271 0.0578 1.9694

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7870 -64.6892 -72.5146 3.1363 -0.1127 -0.0186

JOB |

Energies

Energy Value Units
SCF Done: -321.246441926 Eh
Zero-point correction 0.142693 Eh
Thermal correction to Energy 0.152143 Eh
Thermal correction to Enthalpy 0.153088 Eh
Thermal correction to Gibbs Free Energy 0.106365 Eh
Sum of electronic and zero-point Energies -321.103749 Eh
Sum of electronic and thermal Energies -321.094299 Eh
Sum of electronic and thermal Enthalpies -321.093354 Eh
Sum of electronic and thermal Free Energies -321.140077 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9090 0.4807 0.0574 1.9695

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0223 -61.3631 -72.5141 1.3537 -0.1719 -0.0667

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