GENERAL INFO

Title: 000158110
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97232
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 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: -821.165069452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2544 -1.8215 -1.6652 2.4810

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0952 -126.8286 -136.7869 5.9714 2.4719 -4.2597

JOB |

Energies

Energy Value Units
SCF Done: -821.165160759 Eh
Zero-point correction 0.332869 Eh
Thermal correction to Energy 0.355039 Eh
Thermal correction to Enthalpy 0.355983 Eh
Thermal correction to Gibbs Free Energy 0.277486 Eh
Sum of electronic and zero-point Energies -820.832292 Eh
Sum of electronic and thermal Energies -820.810121 Eh
Sum of electronic and thermal Enthalpies -820.809177 Eh
Sum of electronic and thermal Free Energies -820.887675 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0774 1.7791 1.7295 2.4824

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2997 -123.5547 -136.9083 -5.8913 -2.5374 -2.5259

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