GENERAL INFO

Title: 000157089
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95210
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 I 1 N 1 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -682.974163148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.4858 0.3215 -0.1239 13.4902

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.8139 -101.3578 -101.0418 2.8132 -5.5960 -2.4804

JOB |

Energies

Energy Value Units
SCF Done: -682.974084323 Eh
Zero-point correction 0.271383 Eh
Thermal correction to Energy 0.287678 Eh
Thermal correction to Enthalpy 0.288622 Eh
Thermal correction to Gibbs Free Energy 0.225913 Eh
Sum of electronic and zero-point Energies -682.702701 Eh
Sum of electronic and thermal Energies -682.686406 Eh
Sum of electronic and thermal Enthalpies -682.685462 Eh
Sum of electronic and thermal Free Energies -682.748172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.3972 0.7657 1.0337 15.4509

Quadrupole moment

XX YY ZZ XY XZ YZ
-1.4233 -93.4826 -103.4985 14.0442 -1.5481 0.6480

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