GENERAL INFO

Title: 000208843
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123214
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 I 2 N 1 O 3
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: -650.844421598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3936 3.2141 0.1417 3.2413

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5485 -110.8199 -115.6852 -0.1106 -7.5481 4.8154

JOB |

Energies

Energy Value Units
SCF Done: -650.844377883 Eh
Zero-point correction 0.166795 Eh
Thermal correction to Energy 0.183074 Eh
Thermal correction to Enthalpy 0.184019 Eh
Thermal correction to Gibbs Free Energy 0.117507 Eh
Sum of electronic and zero-point Energies -650.677583 Eh
Sum of electronic and thermal Energies -650.661303 Eh
Sum of electronic and thermal Enthalpies -650.660359 Eh
Sum of electronic and thermal Free Energies -650.726871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2267 -2.8590 -0.9077 3.2408

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5743 -111.2014 -113.9607 -0.6683 4.4421 9.5749

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