GENERAL INFO

Title: 000149049
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84347
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 I 1 N 2 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: -848.693571059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1097 4.4718 2.6795 5.6238

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3472 -142.0040 -120.7698 7.3407 -6.0411 0.9532

JOB |

Energies

Energy Value Units
SCF Done: -848.693481983 Eh
Zero-point correction 0.241729 Eh
Thermal correction to Energy 0.258691 Eh
Thermal correction to Enthalpy 0.259635 Eh
Thermal correction to Gibbs Free Energy 0.193605 Eh
Sum of electronic and zero-point Energies -848.451753 Eh
Sum of electronic and thermal Energies -848.434791 Eh
Sum of electronic and thermal Enthalpies -848.433847 Eh
Sum of electronic and thermal Free Energies -848.499877 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4418 -4.9180 -2.6914 5.6236

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9281 -149.5899 -120.6744 2.5586 8.9620 2.2343

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