GENERAL INFO

Title: 000003735
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1768
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 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: -665.043507520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9173 2.4861 -1.1697 3.3504

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8570 -135.4955 -145.7533 -0.9183 -3.5754 1.2654

JOB |

Energies

Energy Value Units
SCF Done: -665.043627335 Eh
Zero-point correction 0.209093 Eh
Thermal correction to Energy 0.228476 Eh
Thermal correction to Enthalpy 0.229420 Eh
Thermal correction to Gibbs Free Energy 0.156263 Eh
Sum of electronic and zero-point Energies -664.834535 Eh
Sum of electronic and thermal Energies -664.815151 Eh
Sum of electronic and thermal Enthalpies -664.814207 Eh
Sum of electronic and thermal Free Energies -664.887365 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6423 2.8890 0.4285 3.3507

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6395 -136.1623 -145.5565 3.4115 -3.4282 -1.9582

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