GENERAL INFO

Title: 000133108
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68569
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 I 1 N 2 O 2
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: -1045.93560847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8714 0.6343 2.1950 4.4954

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.9584 -143.0645 -173.2822 -4.6471 8.4994 3.3635

JOB |

Energies

Energy Value Units
SCF Done: -1045.93556383 Eh
Zero-point correction 0.387011 Eh
Thermal correction to Energy 0.412173 Eh
Thermal correction to Enthalpy 0.413117 Eh
Thermal correction to Gibbs Free Energy 0.327956 Eh
Sum of electronic and zero-point Energies -1045.548552 Eh
Sum of electronic and thermal Energies -1045.523391 Eh
Sum of electronic and thermal Enthalpies -1045.522447 Eh
Sum of electronic and thermal Free Energies -1045.607608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2107 0.7557 1.3806 4.4952

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2922 -143.2580 -169.7889 -5.4828 8.7848 -2.4265

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