GENERAL INFO

Title: 000031683
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20127
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 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: -1084.07776022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4915 -0.4291 1.0739 3.6780

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.9799 -182.3884 -202.1784 1.4499 -6.7505 5.6464

JOB |

Energies

Energy Value Units
SCF Done: -1084.07767111 Eh
Zero-point correction 0.298925 Eh
Thermal correction to Energy 0.325940 Eh
Thermal correction to Enthalpy 0.326884 Eh
Thermal correction to Gibbs Free Energy 0.235450 Eh
Sum of electronic and zero-point Energies -1083.778746 Eh
Sum of electronic and thermal Energies -1083.751731 Eh
Sum of electronic and thermal Enthalpies -1083.750787 Eh
Sum of electronic and thermal Free Energies -1083.842221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5140 1.0818 -0.0507 3.6771

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.8527 -181.7266 -195.0457 -0.6097 12.3116 -6.5878

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