GENERAL INFO

Title: 000049785
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33226
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 I 3 N 2 O 4
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: -1103.73573926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3284 -3.2619 -1.5101 3.6094

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.6237 -192.8276 -203.3573 -1.2746 16.5012 -21.8965

JOB |

Energies

Energy Value Units
SCF Done: -1103.73556495 Eh
Zero-point correction 0.353319 Eh
Thermal correction to Energy 0.383557 Eh
Thermal correction to Enthalpy 0.384502 Eh
Thermal correction to Gibbs Free Energy 0.283940 Eh
Sum of electronic and zero-point Energies -1103.382246 Eh
Sum of electronic and thermal Energies -1103.352007 Eh
Sum of electronic and thermal Enthalpies -1103.351063 Eh
Sum of electronic and thermal Free Energies -1103.451625 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2352 2.8653 1.8148 3.6095

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.7454 -183.5540 -207.4530 4.4407 -10.1241 -22.5962

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