GENERAL INFO

Title: 000012272
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6496
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 I 1 O 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: -317.877008908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6574 -0.5187 0.0002 0.8374

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4653 -49.3276 -65.6350 1.7171 -0.0005 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -317.877141949 Eh
Zero-point correction 0.091799 Eh
Thermal correction to Energy 0.099027 Eh
Thermal correction to Enthalpy 0.099971 Eh
Thermal correction to Gibbs Free Energy 0.058422 Eh
Sum of electronic and zero-point Energies -317.785343 Eh
Sum of electronic and thermal Energies -317.778115 Eh
Sum of electronic and thermal Enthalpies -317.777171 Eh
Sum of electronic and thermal Free Energies -317.818720 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5473 -0.6341 -0.0002 0.8376

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9670 -49.4249 -65.6348 0.3778 -0.0008 0.0006

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