GENERAL INFO

Title: 000003743
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1821
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 I 3 N 3 O 8
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: -1498.82340600 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3819 -4.8456 -8.5814 10.1388

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.0573 -252.7138 -225.8647 15.3416 -10.4233 4.9046

JOB |

Energies

Energy Value Units
SCF Done: -1498.82343524 Eh
Zero-point correction 0.414493 Eh
Thermal correction to Energy 0.452481 Eh
Thermal correction to Enthalpy 0.453425 Eh
Thermal correction to Gibbs Free Energy 0.334424 Eh
Sum of electronic and zero-point Energies -1498.408942 Eh
Sum of electronic and thermal Energies -1498.370955 Eh
Sum of electronic and thermal Enthalpies -1498.370011 Eh
Sum of electronic and thermal Free Energies -1498.489012 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0089 -4.8456 7.9516 10.1380

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.9095 -253.1627 -222.7946 11.8612 -6.5929 -11.3741

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