GENERAL INFO

Title: 000209010
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123128
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 I 3 N 2 O 5
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: -1178.86874645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9638 0.6030 9.2181 9.2880

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.8344 -188.4129 -204.6380 12.3228 -20.2679 1.3124

JOB |

Energies

Energy Value Units
SCF Done: -1178.86841662 Eh
Zero-point correction 0.356686 Eh
Thermal correction to Energy 0.387536 Eh
Thermal correction to Enthalpy 0.388480 Eh
Thermal correction to Gibbs Free Energy 0.286858 Eh
Sum of electronic and zero-point Energies -1178.511731 Eh
Sum of electronic and thermal Energies -1178.480881 Eh
Sum of electronic and thermal Enthalpies -1178.479937 Eh
Sum of electronic and thermal Free Energies -1178.581559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7351 0.7912 9.2247 9.2877

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.9676 -193.3157 -203.7215 12.8426 -17.4488 3.9603

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