GENERAL INFO

Title: 000059609
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37654
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 I 3 N 1 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: -1006.98381564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4371 1.3046 -0.1007 5.5924

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.5433 -171.7243 -174.0926 16.8910 0.1076 2.1947

JOB |

Energies

Energy Value Units
SCF Done: -1006.98363289 Eh
Zero-point correction 0.278675 Eh
Thermal correction to Energy 0.305741 Eh
Thermal correction to Enthalpy 0.306685 Eh
Thermal correction to Gibbs Free Energy 0.212970 Eh
Sum of electronic and zero-point Energies -1006.704958 Eh
Sum of electronic and thermal Energies -1006.677892 Eh
Sum of electronic and thermal Enthalpies -1006.676948 Eh
Sum of electronic and thermal Free Energies -1006.770663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4592 1.2134 -0.0561 5.5927

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.4715 -172.0190 -173.6496 19.2614 1.9805 2.0025

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