GENERAL INFO

Title: 000285799
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179002
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H13IO
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: -436.826986909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3638 3.9422 1.1996 4.7505

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1362 -86.2580 -80.6810 2.6461 -0.4152 -3.4859

JOB |

Energies

Energy Value Units
SCF Done: -436.826862401 Eh
Zero-point correction 0.198800 Eh
Thermal correction to Energy 0.210007 Eh
Thermal correction to Enthalpy 0.210951 Eh
Thermal correction to Gibbs Free Energy 0.161098 Eh
Sum of electronic and zero-point Energies -436.628062 Eh
Sum of electronic and thermal Energies -436.616856 Eh
Sum of electronic and thermal Enthalpies -436.615912 Eh
Sum of electronic and thermal Free Energies -436.665765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2549 3.1040 1.5293 4.7506

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3879 -83.7220 -81.1821 -0.6477 -0.8411 -3.7373

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