GENERAL INFO

Title: 000034502
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21212
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 I 3 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: -817.482258449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4008 0.6231 -4.7213 4.7791

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4364 -152.2634 -166.0513 -4.5173 6.5940 3.4269

JOB |

Energies

Energy Value Units
SCF Done: -817.482048845 Eh
Zero-point correction 0.243684 Eh
Thermal correction to Energy 0.267166 Eh
Thermal correction to Enthalpy 0.268110 Eh
Thermal correction to Gibbs Free Energy 0.182954 Eh
Sum of electronic and zero-point Energies -817.238365 Eh
Sum of electronic and thermal Energies -817.214883 Eh
Sum of electronic and thermal Enthalpies -817.213938 Eh
Sum of electronic and thermal Free Energies -817.299094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5903 0.9762 -4.6409 4.7790

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8882 -150.5030 -168.7147 -2.1101 -8.9412 0.4817

Report data Creative Commons License
This HTML file Creative Commons License