GENERAL INFO

Title: 000006948
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3226
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 3 I 3 O 2
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: -452.728395807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0776 -0.6468 0.8459 1.0677

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9480 -109.9621 -116.6468 -2.7877 3.8810 2.8106

JOB |

Energies

Energy Value Units
SCF Done: -452.728420254 Eh
Zero-point correction 0.080271 Eh
Thermal correction to Energy 0.092759 Eh
Thermal correction to Enthalpy 0.093703 Eh
Thermal correction to Gibbs Free Energy 0.035827 Eh
Sum of electronic and zero-point Energies -452.648150 Eh
Sum of electronic and thermal Energies -452.635661 Eh
Sum of electronic and thermal Enthalpies -452.634717 Eh
Sum of electronic and thermal Free Energies -452.692594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6462 -0.3158 0.7888 1.0675

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4965 -106.4520 -116.3411 6.7103 -1.1334 5.2492

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