GENERAL INFO

Title: 000126269
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65570
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 I 1 N 3 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: -1065.31445250 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8287 -1.5055 2.9744 3.4352

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0132 -157.9552 -177.5069 0.4138 14.9265 -1.4856

JOB |

Energies

Energy Value Units
SCF Done: -1065.31452315 Eh
Zero-point correction 0.428210 Eh
Thermal correction to Energy 0.453610 Eh
Thermal correction to Enthalpy 0.454554 Eh
Thermal correction to Gibbs Free Energy 0.370610 Eh
Sum of electronic and zero-point Energies -1064.886314 Eh
Sum of electronic and thermal Energies -1064.860913 Eh
Sum of electronic and thermal Enthalpies -1064.859969 Eh
Sum of electronic and thermal Free Energies -1064.943913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6549 1.4986 3.0199 3.4343

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0112 -156.2768 -177.0868 2.7147 -19.1158 0.4589

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