GENERAL INFO

Title: 000153485
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98204
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 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: -860.462160698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7540 -1.2873 1.8585 3.5631

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.6223 -138.6196 -138.5859 -10.3733 -13.9236 1.3704

JOB |

Energies

Energy Value Units
SCF Done: -860.462253409 Eh
Zero-point correction 0.369489 Eh
Thermal correction to Energy 0.388948 Eh
Thermal correction to Enthalpy 0.389892 Eh
Thermal correction to Gibbs Free Energy 0.321010 Eh
Sum of electronic and zero-point Energies -860.092765 Eh
Sum of electronic and thermal Energies -860.073305 Eh
Sum of electronic and thermal Enthalpies -860.072361 Eh
Sum of electronic and thermal Free Energies -860.141244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0568 1.1365 1.4350 3.5630

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.9332 -141.5386 -136.0566 -13.5872 11.7000 0.8721

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