GENERAL INFO

Title: 000077885
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53529
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: -321.246543915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0885 -0.8679 0.0493 2.2622

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6357 -62.7207 -72.5247 1.9949 0.1446 -0.0117

JOB |

Energies

Energy Value Units
SCF Done: -321.246428202 Eh
Zero-point correction 0.142572 Eh
Thermal correction to Energy 0.152084 Eh
Thermal correction to Enthalpy 0.153028 Eh
Thermal correction to Gibbs Free Energy 0.106009 Eh
Sum of electronic and zero-point Energies -321.103856 Eh
Sum of electronic and thermal Energies -321.094344 Eh
Sum of electronic and thermal Enthalpies -321.093400 Eh
Sum of electronic and thermal Free Energies -321.140419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2092 0.4852 0.0583 2.2626

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2559 -62.0336 -72.5249 0.5138 -0.2439 -0.0027

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