GENERAL INFO

Title: 000127537
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66594
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 I 1 N 4 O 1
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: -924.332555491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5706 1.4837 0.5506 6.7585

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6207 -137.9913 -149.5720 10.1594 1.5362 2.2991

JOB |

Energies

Energy Value Units
SCF Done: -924.332445962 Eh
Zero-point correction 0.302248 Eh
Thermal correction to Energy 0.323881 Eh
Thermal correction to Enthalpy 0.324825 Eh
Thermal correction to Gibbs Free Energy 0.246570 Eh
Sum of electronic and zero-point Energies -924.030198 Eh
Sum of electronic and thermal Energies -924.008565 Eh
Sum of electronic and thermal Enthalpies -924.007621 Eh
Sum of electronic and thermal Free Energies -924.085876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3653 -2.2726 0.0737 6.7592

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7185 -140.6605 -149.9836 2.4159 -0.2377 -0.0932

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