GENERAL INFO

Title: 000009370
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6108
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 3 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: -533.002483127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4331 1.6981 0.0003 4.7472

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9719 -89.7178 -98.7895 5.9150 0.0006 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -533.002481959 Eh
Zero-point correction 0.082667 Eh
Thermal correction to Energy 0.094094 Eh
Thermal correction to Enthalpy 0.095039 Eh
Thermal correction to Gibbs Free Energy 0.041482 Eh
Sum of electronic and zero-point Energies -532.919815 Eh
Sum of electronic and thermal Energies -532.908388 Eh
Sum of electronic and thermal Enthalpies -532.907443 Eh
Sum of electronic and thermal Free Energies -532.961000 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6881 -4.4369 0.0003 4.7472

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8007 -117.3202 -98.7895 -4.0987 0.0004 -0.0003

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