GENERAL INFO

Title: 000011088
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6304
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 I 2 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: -948.550322175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.3668 0.0001 0.3668

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.6584 -162.7688 -171.0392 -0.0008 -17.2686 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -948.550310344 Eh
Zero-point correction 0.383488 Eh
Thermal correction to Energy 0.411027 Eh
Thermal correction to Enthalpy 0.411971 Eh
Thermal correction to Gibbs Free Energy 0.319968 Eh
Sum of electronic and zero-point Energies -948.166822 Eh
Sum of electronic and thermal Energies -948.139283 Eh
Sum of electronic and thermal Enthalpies -948.138339 Eh
Sum of electronic and thermal Free Energies -948.230342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.3669 0.0000 0.3669

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.0514 -162.3959 -170.6457 0.0001 -16.7591 0.0000

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