GENERAL INFO

Title: 000179373
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110136
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 I 1 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: -522.188738535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9037 1.7971 -0.0287 3.4149

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7575 -78.9752 -78.7994 -1.2424 0.0831 0.0677

JOB |

Energies

Energy Value Units
SCF Done: -522.188639453 Eh
Zero-point correction 0.093267 Eh
Thermal correction to Energy 0.102696 Eh
Thermal correction to Enthalpy 0.103640 Eh
Thermal correction to Gibbs Free Energy 0.056391 Eh
Sum of electronic and zero-point Energies -522.095372 Eh
Sum of electronic and thermal Energies -522.085944 Eh
Sum of electronic and thermal Enthalpies -522.084999 Eh
Sum of electronic and thermal Free Energies -522.132249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3418 2.4850 -0.0007 3.4146

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6537 -79.0322 -78.8002 4.7192 -0.0057 -0.0050

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