GENERAL INFO

Title: 000193446
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116003
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 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: -320.018214818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9246 1.5477 -0.3097 1.8292

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1244 -63.6798 -72.8395 -1.1479 -1.0176 -2.1834

JOB |

Energies

Energy Value Units
SCF Done: -320.018280313 Eh
Zero-point correction 0.120714 Eh
Thermal correction to Energy 0.129145 Eh
Thermal correction to Enthalpy 0.130089 Eh
Thermal correction to Gibbs Free Energy 0.085219 Eh
Sum of electronic and zero-point Energies -319.897566 Eh
Sum of electronic and thermal Energies -319.889135 Eh
Sum of electronic and thermal Enthalpies -319.888191 Eh
Sum of electronic and thermal Free Energies -319.933061 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8021 -0.3140 -0.0186 1.8293

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5652 -58.9562 -73.4009 1.0368 -0.6074 -0.2956

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