GENERAL INFO

Title: 000050012
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33141
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 I 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -666.599076161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0986 -0.0088 1.9389 2.2286

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5269 -111.9268 -107.3565 -2.7754 3.0370 -1.8769

JOB |

Energies

Energy Value Units
SCF Done: -666.599097085 Eh
Zero-point correction 0.268574 Eh
Thermal correction to Energy 0.286271 Eh
Thermal correction to Enthalpy 0.287215 Eh
Thermal correction to Gibbs Free Energy 0.217167 Eh
Sum of electronic and zero-point Energies -666.330523 Eh
Sum of electronic and thermal Energies -666.312826 Eh
Sum of electronic and thermal Enthalpies -666.311882 Eh
Sum of electronic and thermal Free Energies -666.381930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3740 1.0723 -1.3900 2.2293

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0149 -105.6015 -111.1728 0.8818 2.0725 -3.4067

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