GENERAL INFO

Title: 000067085
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38946
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -936.488685106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1941 -1.8323 2.2837 3.1621

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3667 -143.5769 -151.7959 -12.1763 1.1613 -0.8026

JOB |

Energies

Energy Value Units
SCF Done: -936.488506351 Eh
Zero-point correction 0.378599 Eh
Thermal correction to Energy 0.400305 Eh
Thermal correction to Enthalpy 0.401249 Eh
Thermal correction to Gibbs Free Energy 0.326961 Eh
Sum of electronic and zero-point Energies -936.109907 Eh
Sum of electronic and thermal Energies -936.088202 Eh
Sum of electronic and thermal Enthalpies -936.087258 Eh
Sum of electronic and thermal Free Energies -936.161545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0798 0.8216 2.8559 3.1619

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0721 -150.9081 -149.1896 -8.7607 -11.6349 3.1828

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