GENERAL INFO

Title: 000032306
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19899
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 22 I 3 N 1 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: -1049.61388186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3852 0.4781 0.4139 2.4676

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.5293 -192.1593 -190.0307 -14.9281 -4.6475 -8.3165

JOB |

Energies

Energy Value Units
SCF Done: -1049.61363029 Eh
Zero-point correction 0.358508 Eh
Thermal correction to Energy 0.387900 Eh
Thermal correction to Enthalpy 0.388845 Eh
Thermal correction to Gibbs Free Energy 0.291319 Eh
Sum of electronic and zero-point Energies -1049.255122 Eh
Sum of electronic and thermal Energies -1049.225730 Eh
Sum of electronic and thermal Enthalpies -1049.224786 Eh
Sum of electronic and thermal Free Energies -1049.322311 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3852 0.4703 0.4218 2.4675

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.7664 -194.7227 -186.6127 18.6990 0.3646 2.1797

Report data Creative Commons License
This HTML file Creative Commons License