GENERAL INFO

Title: 000048850
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30156
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: -1103.73412810 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1990 0.4726 4.5491 4.7281

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.9840 -187.1139 -196.8765 13.7185 -2.0573 -20.0424

JOB |

Energies

Energy Value Units
SCF Done: -1103.73414815 Eh
Zero-point correction 0.353119 Eh
Thermal correction to Energy 0.384231 Eh
Thermal correction to Enthalpy 0.385175 Eh
Thermal correction to Gibbs Free Energy 0.281946 Eh
Sum of electronic and zero-point Energies -1103.381029 Eh
Sum of electronic and thermal Energies -1103.349917 Eh
Sum of electronic and thermal Enthalpies -1103.348973 Eh
Sum of electronic and thermal Free Energies -1103.452202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3139 -0.9987 -4.4306 4.7280

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.0021 -176.6648 -209.7293 -12.4440 4.6506 13.9085

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