GENERAL INFO

Title: 000016460
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10639
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 I 2 N 1 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: -497.226380825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8691 1.3613 0.0003 3.1757

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7836 -97.5152 -102.5595 -7.1709 0.0053 -0.0020

JOB |

Energies

Energy Value Units
SCF Done: -497.226376464 Eh
Zero-point correction 0.108439 Eh
Thermal correction to Energy 0.120378 Eh
Thermal correction to Enthalpy 0.121322 Eh
Thermal correction to Gibbs Free Energy 0.067030 Eh
Sum of electronic and zero-point Energies -497.117938 Eh
Sum of electronic and thermal Energies -497.105999 Eh
Sum of electronic and thermal Enthalpies -497.105054 Eh
Sum of electronic and thermal Free Energies -497.159347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2696 -2.9108 0.0002 3.1757

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0209 -89.3257 -102.5594 -8.9189 -0.0006 -0.0003

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