GENERAL INFO

Title: 000032301
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19707
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 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: -1088.86489913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1069 -0.4497 -0.3165 2.1775

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.2567 -190.6504 -205.8954 11.2459 13.6889 -11.4167

JOB |

Energies

Energy Value Units
SCF Done: -1088.86491293 Eh
Zero-point correction 0.386455 Eh
Thermal correction to Energy 0.418281 Eh
Thermal correction to Enthalpy 0.419225 Eh
Thermal correction to Gibbs Free Energy 0.313676 Eh
Sum of electronic and zero-point Energies -1088.478458 Eh
Sum of electronic and thermal Energies -1088.446632 Eh
Sum of electronic and thermal Enthalpies -1088.445687 Eh
Sum of electronic and thermal Free Energies -1088.551237 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1021 0.5521 0.1783 2.1807

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.9667 -193.8586 -198.6911 16.2374 -12.7424 9.9241

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