GENERAL INFO

Title: 000221282
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129778
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9IO
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: -434.443585377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5266 2.2403 -0.5688 3.4244

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8512 -77.3688 -82.0913 4.4465 -3.6593 -0.8298

JOB |

Energies

Energy Value Units
SCF Done: -434.443534753 Eh
Zero-point correction 0.153353 Eh
Thermal correction to Energy 0.164044 Eh
Thermal correction to Enthalpy 0.164988 Eh
Thermal correction to Gibbs Free Energy 0.114265 Eh
Sum of electronic and zero-point Energies -434.290182 Eh
Sum of electronic and thermal Energies -434.279491 Eh
Sum of electronic and thermal Enthalpies -434.278547 Eh
Sum of electronic and thermal Free Energies -434.329269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0553 -1.4008 2.3540 3.4246

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1715 -81.3942 -78.1865 4.3169 2.7909 1.4754

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