GENERAL INFO

Title: 000014575
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9230
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 I 3 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: -586.544033084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4746 1.8424 1.5593 2.8285

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9241 -122.5677 -139.6995 5.6449 -4.7182 0.4483

JOB |

Energies

Energy Value Units
SCF Done: -586.543985222 Eh
Zero-point correction 0.153511 Eh
Thermal correction to Energy 0.170116 Eh
Thermal correction to Enthalpy 0.171060 Eh
Thermal correction to Gibbs Free Energy 0.102913 Eh
Sum of electronic and zero-point Energies -586.390475 Eh
Sum of electronic and thermal Energies -586.373870 Eh
Sum of electronic and thermal Enthalpies -586.372925 Eh
Sum of electronic and thermal Free Energies -586.441072 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4957 -1.8909 1.4779 2.8278

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9999 -121.4581 -138.3837 4.6310 7.3258 -0.4181

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